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NCID-ZINC01710898

 MMsINC code: MMs02338078
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.144 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: 0.0563641  Sterimol/B1: 2.02943  Sterimol/B2: 4.02846  Sterimol/B3: 4.09504
  Sterimol/B4: 5.0824  Sterimol/L: 14.4004 
 
 Surface and Volume Properties
  Accessible surface: 470.667  Positive charged surface: 243.381  Negative charged surface: 227.286  Volume: 225.25
  Hydrophobic surface: 334.865  Hydrophilic surface: 135.802
 
 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:


MMs02338077
NCID-ZINC01710898