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ASINEX-ZINC04028612

 MMsINC code: MMs00297415
Type: Neutral
Formula: C11H10O4
SMILES:   O1c2c(OCC1)cccc2\C=C\C(O)=O
InChI:   InChI=1/C11H10O4/c12-10(13)5-4-8-2-1-3-9-11(8)15-7-6-14-9/h1-5H,6-7H2,(H,12,13)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -2.1097  SlogP: 1.5556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218626  Sterimol/B1: 2.55195  Sterimol/B2: 2.86258  Sterimol/B3: 2.97876
  Sterimol/B4: 7.07658  Sterimol/L: 13.1035 
 
 Surface and Volume Properties
  Accessible surface: 402.952  Positive charged surface: 254.075  Negative charged surface: 148.877  Volume: 187.5
  Hydrophobic surface: 286.306  Hydrophilic surface: 116.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00297416
ASINEX-ZINC04028612