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PUBCHEM-ZINC03124034

 MMsINC code: MMs02997327
Type: Tautomer
Formula: C10H8O2
SMILES:   OC=1c2c(CC=1C=O)cccc2
InChI:   InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,12H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.172 g/mol  logS: -1.76435  SlogP: 1.71067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0144221  Sterimol/B1: 2.37825  Sterimol/B2: 2.37985  Sterimol/B3: 3.37239
  Sterimol/B4: 4.5098  Sterimol/L: 10.8838 
 
 Surface and Volume Properties
  Accessible surface: 343.409  Positive charged surface: 204.386  Negative charged surface: 139.023  Volume: 155.625
  Hydrophobic surface: 240.581  Hydrophilic surface: 102.828
 
 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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Parent related molecule:


MMs02997326
PUBCHEM-ZINC03124034