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PUBCHEM-ZINC02021581

 MMsINC code: MMs02856758
Type: Neutral
Formula: C8H14O3
SMILES:   O(CC(O)C=C)CC(O)C=C
InChI:   InChI=1/C8H14O3/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-10H,1-2,5-6H2/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.32056  SlogP: 0.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560463  Sterimol/B1: 2.60237  Sterimol/B2: 2.90846  Sterimol/B3: 3.06069
  Sterimol/B4: 4.26473  Sterimol/L: 14.0294 
 
 Surface and Volume Properties
  Accessible surface: 398.042  Positive charged surface: 256.532  Negative charged surface: 141.511  Volume: 166
  Hydrophobic surface: 206.603  Hydrophilic surface: 191.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.