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NCID-ZINC05048067

 MMsINC code: MMs02432479
Type: Ionized
Formula: C13H13O4-
SMILES:   O(C(C(=O)[O-])(C)C)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C13H14O4/c1-13(2,12(15)16)17-11(14)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,16)/p-1/b9-8-

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Potential Energy
Epot(MMFF94)=61.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.243 g/mol  logS: -3.18314  SlogP: 0.7715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124206  Sterimol/B1: 2.45063  Sterimol/B2: 2.98617  Sterimol/B3: 4.09635
  Sterimol/B4: 5.50914  Sterimol/L: 13.5557 
 
 Surface and Volume Properties
  Accessible surface: 462.561  Positive charged surface: 255.771  Negative charged surface: 206.789  Volume: 227.75
  Hydrophobic surface: 339.524  Hydrophilic surface: 123.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02432478
NCID-ZINC05048067