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NCID-ZINC01697015

 MMsINC code: MMs02327693
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3378 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: 0.100541  Sterimol/B1: 2.19543  Sterimol/B2: 2.41663  Sterimol/B3: 4.50276
  Sterimol/B4: 4.64654  Sterimol/L: 15.4521 
 
 Surface and Volume Properties
  Accessible surface: 447.242  Positive charged surface: 282.616  Negative charged surface: 164.626  Volume: 226.75
  Hydrophobic surface: 257.641  Hydrophilic surface: 189.601
 
 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.