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PUBCHEM-ZINC02041997

 MMsINC code: MMs02863352
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(C(OC)=O)C)C(=O)CCCCCC
InChI:   InChI=1/C11H20O4/c1-4-5-6-7-8-10(12)15-9(2)11(13)14-3/h9H,4-8H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -3.0041  SlogP: 2.0615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318444  Sterimol/B1: 2.51284  Sterimol/B2: 3.55015  Sterimol/B3: 3.55207
  Sterimol/B4: 3.98074  Sterimol/L: 18.0534 
 
 Surface and Volume Properties
  Accessible surface: 498.93  Positive charged surface: 381.468  Negative charged surface: 117.462  Volume: 226
  Hydrophobic surface: 384.452  Hydrophilic surface: 114.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.