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NCID-ZINC01726107

 MMsINC code: MMs02349825
Type: Neutral
Formula: C10H18O3
SMILES:   O(C(=O)CCCCCC(=O)C)CC
InChI:   InChI=1/C10H18O3/c1-3-13-10(12)8-6-4-5-7-9(2)11/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.34394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.34723  SlogP: 2.089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230388  Sterimol/B1: 2.33074  Sterimol/B2: 2.37529  Sterimol/B3: 2.51213
  Sterimol/B4: 3.81986  Sterimol/L: 17.0048 
 
 Surface and Volume Properties
  Accessible surface: 455.66  Positive charged surface: 335.252  Negative charged surface: 120.408  Volume: 199.875
  Hydrophobic surface: 353.114  Hydrophilic surface: 102.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.