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NCID-ZINC01765512

 MMsINC code: MMs02369482
Type: Neutral
Formula: C12H22O
SMILES:   OC1(CCCCC1)\C=C\CCCC
InChI:   InChI=1/C12H22O/c1-2-3-4-6-9-12(13)10-7-5-8-11-12/h6,9,13H,2-5,7-8,10-11H2,1H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.23143  SlogP: 3.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646754  Sterimol/B1: 3.12817  Sterimol/B2: 3.20893  Sterimol/B3: 3.21726
  Sterimol/B4: 4.45247  Sterimol/L: 14.9352 
 
 Surface and Volume Properties
  Accessible surface: 441.146  Positive charged surface: 346.522  Negative charged surface: 94.624  Volume: 215.5
  Hydrophobic surface: 380.842  Hydrophilic surface: 60.304
 
 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.