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PUBCHEM-ZINC01633211

 MMsINC code: MMs02817058
Type: Tautomer
Formula: C12H10O5
SMILES:   OC(=O)/C(/O)=C\C(=O)CC(=O)c1ccccc1
InChI:   InChI=1/C12H10O5/c13-9(7-11(15)12(16)17)6-10(14)8-4-2-1-3-5-8/h1-5,7,15H,6H2,(H,16,17)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.207 g/mol  logS: -2.0788  SlogP: 1.355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00945284  Sterimol/B1: 2.41428  Sterimol/B2: 2.87229  Sterimol/B3: 3.57182
  Sterimol/B4: 3.99145  Sterimol/L: 14.6641 
 
 Surface and Volume Properties
  Accessible surface: 437.092  Positive charged surface: 241.496  Negative charged surface: 195.596  Volume: 206.875
  Hydrophobic surface: 256.25  Hydrophilic surface: 180.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02817057
PUBCHEM-ZINC01633211