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ENAMINE-ZINC03888521

 MMsINC code: MMs01529573
Type: Neutral
Formula: C12H12O4
SMILES:   O(C(=O)C(=O)CC(=O)c1ccccc1)CC
InChI:   InChI=1/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.63844  SlogP: 1.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100731  Sterimol/B1: 2.37533  Sterimol/B2: 2.37607  Sterimol/B3: 3.46505
  Sterimol/B4: 4.32455  Sterimol/L: 16.2673 
 
 Surface and Volume Properties
  Accessible surface: 449.494  Positive charged surface: 267.433  Negative charged surface: 182.062  Volume: 209
  Hydrophobic surface: 317.406  Hydrophilic surface: 132.088
 
 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


MMs01529574
ENAMINE-ZINC03888521