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PUBCHEM-ZINC02539330

 MMsINC code: MMs02896398
Type: Neutral
Formula: C11H16O
SMILES:   OCc1ccc(cc1)CCCC
InChI:   InChI=1/C11H16O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8,12H,2-4,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -3.17548  SlogP: 2.78787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682984  Sterimol/B1: 2.08679  Sterimol/B2: 3.61463  Sterimol/B3: 3.62239
  Sterimol/B4: 4.08005  Sterimol/L: 14.4422 
 
 Surface and Volume Properties
  Accessible surface: 409.5  Positive charged surface: 287.402  Negative charged surface: 122.098  Volume: 187.125
  Hydrophobic surface: 322.408  Hydrophilic surface: 87.092
 
 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.