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PUBCHEM-ZINC05974501

 MMsINC code: MMs03470191
Type: Ionized
Formula: C12H11O4-
SMILES:   O=C(\C=C(/O)\C(=O)[O-])CCc1ccccc1
InChI:   InChI=1/C12H12O4/c13-10(8-11(14)12(15)16)7-6-9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H,15,16)/p-1/b11-8-

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Potential Energy
Epot(MMFF94)=36.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.216 g/mol  logS: -2.06937  SlogP: 0.38007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765982  Sterimol/B1: 3.26859  Sterimol/B2: 3.59455  Sterimol/B3: 3.89288
  Sterimol/B4: 4.32421  Sterimol/L: 15.0677 
 
 Surface and Volume Properties
  Accessible surface: 444.638  Positive charged surface: 218.229  Negative charged surface: 226.408  Volume: 208.5
  Hydrophobic surface: 282.273  Hydrophilic surface: 162.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03470187
PUBCHEM-ZINC05974501