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PUBCHEM-ZINC02044009

 MMsINC code: MMs02864238
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(C(OCC)=O)C)CC
InChI:   InChI=1/C7H14O3/c1-4-9-6(3)7(8)10-5-2/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.12298  SlogP: 0.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617679  Sterimol/B1: 2.54068  Sterimol/B2: 2.77507  Sterimol/B3: 3.1137
  Sterimol/B4: 4.72572  Sterimol/L: 13.0745 
 
 Surface and Volume Properties
  Accessible surface: 380.302  Positive charged surface: 278.121  Negative charged surface: 102.18  Volume: 155.625
  Hydrophobic surface: 269.119  Hydrophilic surface: 111.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.