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ACROSORGANICS-ZINC01648281

 MMsINC code: MMs00010218
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)CC(OCC)=O)CC
InChI:   InChI=1/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.94322  SlogP: 0.5027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260466  Sterimol/B1: 2.37491  Sterimol/B2: 2.37597  Sterimol/B3: 2.50518
  Sterimol/B4: 3.42904  Sterimol/L: 14.448 
 
 Surface and Volume Properties
  Accessible surface: 381.556  Positive charged surface: 275.108  Negative charged surface: 106.448  Volume: 156
  Hydrophobic surface: 261.246  Hydrophilic surface: 120.31
 
 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.