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ENAMINE-ZINC02634914

 MMsINC code: MMs01264880
Type: Neutral
Formula: C31H26F3NO5
SMILES:   FC(F)(F)c1ccc(cc1)-c1ccccc1C(OCC(=O)c1cc(n(CC2Oc3c(OC2)cccc3
)c1C)C)=O
InChI:   InChI=1/C31H26F3NO5/c1-19-15-26(20(2)35(19)16-23-17-38-28-9-5-6-10-29(28)40-23)27(36)18-39-30(37)25-8-4-3-7-24(25)21-11-13-22(14-12-21)31(32,33)34/h3-15,23H,16-18H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.545 g/mol  logS: -8.35674  SlogP: 7.24834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638609  Sterimol/B1: 2.10097  Sterimol/B2: 5.1233  Sterimol/B3: 7.07873
  Sterimol/B4: 7.83756  Sterimol/L: 20.2885 
 
 Surface and Volume Properties
  Accessible surface: 852.909  Positive charged surface: 452.685  Negative charged surface: 396.683  Volume: 493
  Hydrophobic surface: 683.916  Hydrophilic surface: 168.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.