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NCID-ZINC01874295

 MMsINC code: MMs02377293
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CCC(CCCC)CC)C)C=O
InChI:   InChI=1/C12H24O2/c1-4-6-7-12(5-2)9-8-11(3)14-10-13/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.35772  SlogP: 3.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127159  Sterimol/B1: 2.31108  Sterimol/B2: 3.21714  Sterimol/B3: 5.00121
  Sterimol/B4: 8.18535  Sterimol/L: 13.1268 
 
 Surface and Volume Properties
  Accessible surface: 483.844  Positive charged surface: 351.991  Negative charged surface: 131.854  Volume: 232
  Hydrophobic surface: 345.485  Hydrophilic surface: 138.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.