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NCID-ZINC01685758

 MMsINC code: MMs02318896
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)C1CCc2c1cccc2
InChI:   InChI=1/C10H10O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.9894  SlogP: 1.80097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905371  Sterimol/B1: 2.67978  Sterimol/B2: 3.2313  Sterimol/B3: 3.85586
  Sterimol/B4: 4.56652  Sterimol/L: 10.0949 
 
 Surface and Volume Properties
  Accessible surface: 350.506  Positive charged surface: 212.484  Negative charged surface: 138.022  Volume: 159
  Hydrophobic surface: 264.294  Hydrophilic surface: 86.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02318897
NCID-ZINC01685758