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NCID-ZINC01648306

 MMsINC code: MMs02288487
Type: Neutral
Formula: C9H12O
SMILES:   Oc1cc(cc(c1)C)CC
InChI:   InChI=1/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.48599  SlogP: 2.26299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901833  Sterimol/B1: 2.12747  Sterimol/B2: 3.43002  Sterimol/B3: 3.53093
  Sterimol/B4: 5.3688  Sterimol/L: 10.282 
 
 Surface and Volume Properties
  Accessible surface: 345.834  Positive charged surface: 225.457  Negative charged surface: 120.377  Volume: 150
  Hydrophobic surface: 270.885  Hydrophilic surface: 74.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.