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NCID-ZINC01684745

 MMsINC code: MMs02318080
Type: Neutral
Formula: C13H26O2
SMILES:   O(C(CCCCC)C)C(=O)CCCCC
InChI:   InChI=1/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.44615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -4.15535  SlogP: 4.0787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369619  Sterimol/B1: 2.51775  Sterimol/B2: 2.9009  Sterimol/B3: 3.06009
  Sterimol/B4: 7.89701  Sterimol/L: 17.1149 
 
 Surface and Volume Properties
  Accessible surface: 531.566  Positive charged surface: 412.558  Negative charged surface: 119.008  Volume: 253
  Hydrophobic surface: 437.689  Hydrophilic surface: 93.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.