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ACROSORGANICS-ZINC02018470

 MMsINC code: MMs00012379
Type: Neutral
Formula: C9H12O
SMILES:   OCc1ccc(cc1C)C
InChI:   InChI=1/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.10374  SlogP: 2.06214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405363  Sterimol/B1: 2.51219  Sterimol/B2: 2.51332  Sterimol/B3: 3.84824
  Sterimol/B4: 4.52842  Sterimol/L: 10.4027 
 
 Surface and Volume Properties
  Accessible surface: 340.696  Positive charged surface: 220.268  Negative charged surface: 120.428  Volume: 151.375
  Hydrophobic surface: 284.018  Hydrophilic surface: 56.678
 
 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.