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APOLLO-ZINC02522304

 MMsINC code: MMs00052600
Type: Neutral
Formula: C11H8O2
SMILES:   o1cccc1-c1ccccc1C=O
InChI:   InChI=1/C11H8O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.183 g/mol  logS: -3.38482  SlogP: 2.7591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445898  Sterimol/B1: 2.66653  Sterimol/B2: 2.84446  Sterimol/B3: 3.5886
  Sterimol/B4: 5.34586  Sterimol/L: 11.369 
 
 Surface and Volume Properties
  Accessible surface: 361.018  Positive charged surface: 184.264  Negative charged surface: 176.754  Volume: 168.875
  Hydrophobic surface: 295.902  Hydrophilic surface: 65.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.