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NCID-ZINC05956970

 MMsINC code: MMs02513664
Type: Neutral
Formula: C25H29N3O8
SMILES:   O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)NCC(OC)=O)
C
InChI:   InChI=1/C25H29N3O8/c1-17(23(31)26-14-22(30)34-2)27-24(32)20(13-21(29)35-15-18-9-5-3-6-10-18)28-25(33)36-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.52 g/mol  logS: -4.74634  SlogP: 1.7416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431281  Sterimol/B1: 2.21509  Sterimol/B2: 3.86356  Sterimol/B3: 3.93228
  Sterimol/B4: 13.6078  Sterimol/L: 23.4532 
 
 Surface and Volume Properties
  Accessible surface: 886.975  Positive charged surface: 564.278  Negative charged surface: 322.697  Volume: 466
  Hydrophobic surface: 672.312  Hydrophilic surface: 214.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.