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NCID-ZINC01673581

 MMsINC code: MMs02309427
Type: Neutral
Formula: C8H16O2
SMILES:   OC(C(CC)C=O)C(C)C
InChI:   InChI=1/C8H16O2/c1-4-7(5-9)8(10)6(2)3/h5-8,10H,4H2,1-3H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.75021  SlogP: 1.2284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220237  Sterimol/B1: 3.19452  Sterimol/B2: 3.25043  Sterimol/B3: 3.52767
  Sterimol/B4: 4.28872  Sterimol/L: 10.8875 
 
 Surface and Volume Properties
  Accessible surface: 346.677  Positive charged surface: 234.659  Negative charged surface: 112.018  Volume: 160.125
  Hydrophobic surface: 215.734  Hydrophilic surface: 130.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.