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PUBCHEM-ZINC02575043

 MMsINC code: MMs02903476
Type: Neutral
Formula: C14H28O2
SMILES:   O(C(=O)CCCCCCCCCC(C)C)C
InChI:   InChI=1/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -5.36004  SlogP: 4.3263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0202688  Sterimol/B1: 2.09264  Sterimol/B2: 2.52388  Sterimol/B3: 3.43233
  Sterimol/B4: 4.5234  Sterimol/L: 20.8505 
 
 Surface and Volume Properties
  Accessible surface: 561.17  Positive charged surface: 463.732  Negative charged surface: 97.4384  Volume: 268.125
  Hydrophobic surface: 475.784  Hydrophilic surface: 85.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.