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NCID-ZINC01697013

 MMsINC code: MMs02327691
Type: Neutral
Formula: C12H22O2
SMILES:   OC(CCC(O)(CC=C)C)(CC=C)C
InChI:   InChI=1/C12H22O2/c1-5-7-11(3,13)9-10-12(4,14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -1.62662  SlogP: 2.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818707  Sterimol/B1: 1.969  Sterimol/B2: 3.00164  Sterimol/B3: 3.75447
  Sterimol/B4: 5.139  Sterimol/L: 15.3612 
 
 Surface and Volume Properties
  Accessible surface: 448.094  Positive charged surface: 288.611  Negative charged surface: 159.483  Volume: 225.875
  Hydrophobic surface: 263.962  Hydrophilic surface: 184.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.