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PUBCHEM-ZINC01845486

 MMsINC code: MMs02823788
Type: Neutral
Formula: C11H14O
SMILES:   O=C(C(CC)C)c1ccccc1
InChI:   InChI=1/C11H14O/c1-3-9(2)11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.61591  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915147  Sterimol/B1: 2.25298  Sterimol/B2: 3.70064  Sterimol/B3: 4.09517
  Sterimol/B4: 4.25877  Sterimol/L: 12.3908 
 
 Surface and Volume Properties
  Accessible surface: 371.534  Positive charged surface: 223.782  Negative charged surface: 147.752  Volume: 179.375
  Hydrophobic surface: 305.299  Hydrophilic surface: 66.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.