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PUBCHEM-ZINC02034347

 MMsINC code: MMs02860583
Type: Neutral
Formula: C9H12O
SMILES:   O(CCC)c1ccccc1
InChI:   InChI=1/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.96424  SlogP: 2.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264736  Sterimol/B1: 2.37512  Sterimol/B2: 2.37618  Sterimol/B3: 3.5678
  Sterimol/B4: 4.26014  Sterimol/L: 12.344 
 
 Surface and Volume Properties
  Accessible surface: 355.872  Positive charged surface: 230.894  Negative charged surface: 124.978  Volume: 153.125
  Hydrophobic surface: 325.863  Hydrophilic surface: 30.009
 
 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.