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PUBCHEM-ZINC05761940

 MMsINC code: MMs03375254
Type: Neutral
Formula: C7H14O3
SMILES:   O(\C=C\CC)CC(O)CO
InChI:   InChI=1/C7H14O3/c1-2-3-4-10-6-7(9)5-8/h3-4,7-9H,2,5-6H2,1H3/b4-3+/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.00147  SlogP: 0.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048187  Sterimol/B1: 2.39431  Sterimol/B2: 2.97684  Sterimol/B3: 3.29614
  Sterimol/B4: 3.45755  Sterimol/L: 13.9663 
 
 Surface and Volume Properties
  Accessible surface: 379.197  Positive charged surface: 276.666  Negative charged surface: 102.531  Volume: 154.5
  Hydrophobic surface: 239.829  Hydrophilic surface: 139.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.