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NCID-ZINC01712113

 MMsINC code: MMs02338935
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(C)C)C(OCCC)=O
InChI:   InChI=1/C7H14O3/c1-4-5-9-7(8)10-6(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.76119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.25893  SlogP: 1.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513781  Sterimol/B1: 2.77039  Sterimol/B2: 3.18629  Sterimol/B3: 3.41296
  Sterimol/B4: 3.66674  Sterimol/L: 13.0991 
 
 Surface and Volume Properties
  Accessible surface: 374.629  Positive charged surface: 266.426  Negative charged surface: 108.203  Volume: 155.75
  Hydrophobic surface: 257.586  Hydrophilic surface: 117.043
 
 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.