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ACROSORGANICS-ZINC02034882

 MMsINC code: MMs00012561
Type: Neutral
Formula: C9H12O
SMILES:   OC(C)c1ccc(cc1)C
InChI:   InChI=1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.95703  SlogP: 2.14382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085394  Sterimol/B1: 2.80315  Sterimol/B2: 3.29589  Sterimol/B3: 3.48757
  Sterimol/B4: 3.89195  Sterimol/L: 10.9427 
 
 Surface and Volume Properties
  Accessible surface: 340.224  Positive charged surface: 205.465  Negative charged surface: 134.759  Volume: 150
  Hydrophobic surface: 275.627  Hydrophilic surface: 64.597
 
 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.