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FRINTON-ZINC01757884

 MMsINC code: MMs01727947
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)C)CCCOC(=O)C
InChI:   InChI=1/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.20201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.62337  SlogP: 0.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027719  Sterimol/B1: 2.37498  Sterimol/B2: 2.37573  Sterimol/B3: 2.548
  Sterimol/B4: 3.7572  Sterimol/L: 14.2017 
 
 Surface and Volume Properties
  Accessible surface: 384.021  Positive charged surface: 257.546  Negative charged surface: 126.476  Volume: 157.5
  Hydrophobic surface: 289.762  Hydrophilic surface: 94.259
 
 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.