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PUBCHEM-ZINC06761211

 MMsINC code: MMs03854518
Type: Neutral
Formula: C9H14O4
SMILES:   O1C2OCC1CC(OCC=C)C2O
InChI:   InChI=1/C9H14O4/c1-2-3-11-7-4-6-5-12-9(13-6)8(7)10/h2,6-10H,1,3-5H2/t6-,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.69233  SlogP: 0.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139365  Sterimol/B1: 2.87364  Sterimol/B2: 3.47026  Sterimol/B3: 3.899
  Sterimol/B4: 4.42882  Sterimol/L: 11.7199 
 
 Surface and Volume Properties
  Accessible surface: 385.652  Positive charged surface: 277.363  Negative charged surface: 108.29  Volume: 176.625
  Hydrophobic surface: 231.993  Hydrophilic surface: 153.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.