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ANALYTICONDISCOVERY-ZINC04221877

 MMsINC code: MMs00030265
Type: Neutral
Formula: C25H29F3N4O8
SMILES:   FC(F)(F)Oc1ccc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(Cc2ccc(OC)cc2
)C(=O)N)cc1
InChI:   InChI=1/C25H29F3N4O8/c1-39-15-6-2-13(3-7-15)10-17(21(29)35)31-22(36)24(38)11-18(20(34)19(33)12-24)32-23(37)30-14-4-8-16(9-5-14)40-25(26,27)28/h2-9,17-20,33-34,38H,10-12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t17-,18-,19+,20+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.521 g/mol  logS: -4.89316  SlogP: 0.96327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497672  Sterimol/B1: 2.55076  Sterimol/B2: 3.81992  Sterimol/B3: 4.69688
  Sterimol/B4: 10.5522  Sterimol/L: 23.5023 
 
 Surface and Volume Properties
  Accessible surface: 833.432  Positive charged surface: 499.692  Negative charged surface: 333.74  Volume: 476.875
  Hydrophobic surface: 435.509  Hydrophilic surface: 397.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.