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ENAMINE-ZINC04206799

 MMsINC code: MMs01534472
Type: Neutral
Formula: C12H16O4
SMILES:   O(C(C(O)=O)(C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C12H16O4/c1-4-15-9-5-7-10(8-6-9)16-12(2,3)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.46311  SlogP: 2.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718782  Sterimol/B1: 3.55939  Sterimol/B2: 3.59089  Sterimol/B3: 3.70669
  Sterimol/B4: 5.24478  Sterimol/L: 13.8139 
 
 Surface and Volume Properties
  Accessible surface: 449.125  Positive charged surface: 291.305  Negative charged surface: 157.821  Volume: 217
  Hydrophobic surface: 304.227  Hydrophilic surface: 144.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01534473
ENAMINE-ZINC04206799