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NCID-ZINC01712114

 MMsINC code: MMs02338936
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCCC)C(OCC)=O
InChI:   InChI=1/C7H14O3/c1-3-5-6-10-7(8)9-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.925081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.44694  SlogP: 1.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302552  Sterimol/B1: 2.27447  Sterimol/B2: 2.37497  Sterimol/B3: 2.37602
  Sterimol/B4: 3.70896  Sterimol/L: 14.4855 
 
 Surface and Volume Properties
  Accessible surface: 379.913  Positive charged surface: 282.42  Negative charged surface: 97.4924  Volume: 153.25
  Hydrophobic surface: 273.944  Hydrophilic surface: 105.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.