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NCID-ZINC01693363

 MMsINC code: MMs02324859
Type: Neutral
Formula: C9H12O
SMILES:   O(CC)c1ccc(cc1)C
InChI:   InChI=1/C9H12O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.23639  SlogP: 2.39372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257896  Sterimol/B1: 2.37596  Sterimol/B2: 2.51213  Sterimol/B3: 3.70168
  Sterimol/B4: 3.93068  Sterimol/L: 12.0277 
 
 Surface and Volume Properties
  Accessible surface: 353.083  Positive charged surface: 228.897  Negative charged surface: 124.186  Volume: 152.875
  Hydrophobic surface: 322.437  Hydrophilic surface: 30.646
 
 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.