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ACROSORGANICS-ZINC00391809

 MMsINC code: MMs00007303
Type: Neutral
Formula: C12H10O2
SMILES:   OC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.21 g/mol  logS: -3.29363  SlogP: 2.46687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845332  Sterimol/B1: 2.94507  Sterimol/B2: 3.20634  Sterimol/B3: 3.26917
  Sterimol/B4: 6.77694  Sterimol/L: 10.9005 
 
 Surface and Volume Properties
  Accessible surface: 378.614  Positive charged surface: 204.53  Negative charged surface: 165.241  Volume: 182.25
  Hydrophobic surface: 289.187  Hydrophilic surface: 89.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00007304
ACROSORGANICS-ZINC00391809