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PUBCHEM-ZINC05925330

 MMsINC code: MMs03446072
Type: Neutral
Formula: C11H16O
SMILES:   OC(C(CC)C)c1ccccc1
InChI:   InChI=1/C11H16O/c1-3-9(2)11(12)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.40187  SlogP: 2.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123991  Sterimol/B1: 2.27215  Sterimol/B2: 3.5947  Sterimol/B3: 3.66791
  Sterimol/B4: 4.0323  Sterimol/L: 12.3867 
 
 Surface and Volume Properties
  Accessible surface: 379.64  Positive charged surface: 236.023  Negative charged surface: 143.617  Volume: 185.375
  Hydrophobic surface: 303.433  Hydrophilic surface: 76.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.