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ACROSORGANICS-ZINC01571260

 MMsINC code: MMs00009303
Type: Neutral
Formula: C9H12O
SMILES:   OCC(C)c1ccccc1
InChI:   InChI=1/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.41914  SlogP: 1.7824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202922  Sterimol/B1: 2.32335  Sterimol/B2: 3.74494  Sterimol/B3: 3.87197
  Sterimol/B4: 4.90886  Sterimol/L: 10.6939 
 
 Surface and Volume Properties
  Accessible surface: 338.722  Positive charged surface: 221.337  Negative charged surface: 117.385  Volume: 151.125
  Hydrophobic surface: 270.271  Hydrophilic surface: 68.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.