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ACROSORGANICS-ZINC01591819

 MMsINC code: MMs00009677
Type: Neutral
Formula: C9H12O
SMILES:   OC(C)(C)c1ccccc1
InChI:   InChI=1/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.81032  SlogP: 2.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164863  Sterimol/B1: 2.47215  Sterimol/B2: 2.67147  Sterimol/B3: 4.09517
  Sterimol/B4: 4.72048  Sterimol/L: 9.96336 
 
 Surface and Volume Properties
  Accessible surface: 334.06  Positive charged surface: 195.466  Negative charged surface: 138.594  Volume: 149.375
  Hydrophobic surface: 262.156  Hydrophilic surface: 71.904
 
 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.