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PUBCHEM-ZINC05860512

 MMsINC code: MMs03421828
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(COC(=O)C)C)CC
InChI:   InChI=1/C7H14O3/c1-4-9-6(2)5-10-7(3)8/h6H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.80313  SlogP: 0.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134361  Sterimol/B1: 2.20498  Sterimol/B2: 3.00406  Sterimol/B3: 3.48258
  Sterimol/B4: 5.6959  Sterimol/L: 12.0271 
 
 Surface and Volume Properties
  Accessible surface: 376.892  Positive charged surface: 272.112  Negative charged surface: 104.78  Volume: 154.375
  Hydrophobic surface: 284.151  Hydrophilic surface: 92.741
 
 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.