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SIAL-ZINC02577025

 MMsINC code: MMs03914633
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C)CCCOCC
InChI:   InChI=1/C7H14O3/c1-3-9-5-4-6-10-7(2)8/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.67769  SlogP: 0.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321751  Sterimol/B1: 2.37521  Sterimol/B2: 2.37537  Sterimol/B3: 2.45431
  Sterimol/B4: 3.84748  Sterimol/L: 14.2069 
 
 Surface and Volume Properties
  Accessible surface: 387.088  Positive charged surface: 290.709  Negative charged surface: 96.3794  Volume: 156.875
  Hydrophobic surface: 308.451  Hydrophilic surface: 78.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.