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PUBCHEM-ZINC05819414

 MMsINC code: MMs03398503
Type: Neutral
Formula: C11H20O
SMILES:   OC1CCCC1C\C=C\CCC
InChI:   InChI=1/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h4-5,10-12H,2-3,6-9H2,1H3/b5-4+/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.58437  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739353  Sterimol/B1: 3.0629  Sterimol/B2: 3.16875  Sterimol/B3: 3.32284
  Sterimol/B4: 4.63084  Sterimol/L: 13.2619 
 
 Surface and Volume Properties
  Accessible surface: 419.865  Positive charged surface: 328.374  Negative charged surface: 91.4913  Volume: 198.75
  Hydrophobic surface: 338.428  Hydrophilic surface: 81.437
 
 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.