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NCID-ZINC04897212

 MMsINC code: MMs02414242
Type: Neutral
Formula: C14H26O3
SMILES:   O1CCCC1CCC(OC(=O)CCCCC)C
InChI:   InChI=1/C14H26O3/c1-3-4-5-8-14(15)17-12(2)9-10-13-7-6-11-16-13/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.359 g/mol  logS: -3.17927  SlogP: 3.4576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.048379  Sterimol/B1: 3.22955  Sterimol/B2: 3.41036  Sterimol/B3: 3.62629
  Sterimol/B4: 7.22917  Sterimol/L: 17.0161 
 
 Surface and Volume Properties
  Accessible surface: 550.874  Positive charged surface: 436.372  Negative charged surface: 114.503  Volume: 266.25
  Hydrophobic surface: 471.282  Hydrophilic surface: 79.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.