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NCID-ZINC01655732

 MMsINC code: MMs02294335
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCC)C(OCCC)=O
InChI:   InChI=1/C7H14O3/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.923716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.13349  SlogP: 1.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293464  Sterimol/B1: 2.37522  Sterimol/B2: 2.37562  Sterimol/B3: 2.94044
  Sterimol/B4: 2.94766  Sterimol/L: 14.4572 
 
 Surface and Volume Properties
  Accessible surface: 381.646  Positive charged surface: 280.498  Negative charged surface: 101.148  Volume: 152.375
  Hydrophobic surface: 276.56  Hydrophilic surface: 105.086
 
 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.