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PUBCHEM-ZINC05651079

 MMsINC code: MMs03337350
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(CC)C)C(=O)C(O)C
InChI:   InChI=1/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.97957  SlogP: 0.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10437  Sterimol/B1: 2.24561  Sterimol/B2: 2.89653  Sterimol/B3: 3.11883
  Sterimol/B4: 6.06046  Sterimol/L: 10.4151 
 
 Surface and Volume Properties
  Accessible surface: 354.345  Positive charged surface: 243.917  Negative charged surface: 110.427  Volume: 154.25
  Hydrophobic surface: 214.575  Hydrophilic surface: 139.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.