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PUBCHEM-ZINC05160957

 MMsINC code: MMs03216460
Type: Neutral
Formula: C13H11NO4
SMILES:   Oc1c2c(ccc1C(O)=O)c(NC(=O)C)ccc2
InChI:   InChI=1/C13H11NO4/c1-7(15)14-11-4-2-3-9-8(11)5-6-10(12(9)16)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.234 g/mol  logS: -3.07966  SlogP: 2.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145278  Sterimol/B1: 2.37235  Sterimol/B2: 2.4703  Sterimol/B3: 2.72885
  Sterimol/B4: 6.71829  Sterimol/L: 13.7845 
 
 Surface and Volume Properties
  Accessible surface: 437.247  Positive charged surface: 249.327  Negative charged surface: 178.247  Volume: 218.5
  Hydrophobic surface: 266.706  Hydrophilic surface: 170.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03216461
PUBCHEM-ZINC05160957