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PUBCHEM-ZINC05761939

 MMsINC code: MMs03375253
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5427 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: 0.0571756  Sterimol/B1: 2.41671  Sterimol/B2: 2.69726  Sterimol/B3: 3.41892
  Sterimol/B4: 3.78313  Sterimol/L: 13.916 
 
 Surface and Volume Properties
  Accessible surface: 380.276  Positive charged surface: 277.174  Negative charged surface: 103.101  Volume: 154.375
  Hydrophobic surface: 240.141  Hydrophilic surface: 140.135
 
 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.