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NCID-ZINC01604392

 MMsINC code: MMs02256887
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(OC)CCC(OC)=O)C
InChI:   InChI=1/C7H14O4/c1-9-6(8)4-5-7(10-2)11-3/h7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.24841  SlogP: 0.5585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04548  Sterimol/B1: 2.45705  Sterimol/B2: 2.68945  Sterimol/B3: 3.01079
  Sterimol/B4: 5.30153  Sterimol/L: 12.6877 
 
 Surface and Volume Properties
  Accessible surface: 378.629  Positive charged surface: 321.102  Negative charged surface: 57.5273  Volume: 161.25
  Hydrophobic surface: 317.549  Hydrophilic surface: 61.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.