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NCID-ZINC01580782

 MMsINC code: MMs02238317
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CCC2C(CCCC2)C1C
InChI:   InChI=1/C11H18O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h8-10H,2-7H2,1H3/t8-,9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.91394  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280095  Sterimol/B1: 2.35512  Sterimol/B2: 3.02265  Sterimol/B3: 3.29837
  Sterimol/B4: 5.617  Sterimol/L: 10.1251 
 
 Surface and Volume Properties
  Accessible surface: 353.688  Positive charged surface: 264.084  Negative charged surface: 89.6036  Volume: 180.75
  Hydrophobic surface: 302.463  Hydrophilic surface: 51.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.