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PUBCHEM-ZINC03748330

 MMsINC code: MMs03068817
Type: Neutral
Formula: C15H12N2O3
SMILES:   O(C)c1c2c(cccc2)c(cc1)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C15H12N2O3/c1-20-14-7-6-10(9-4-2-3-5-11(9)14)12-8-13(15(18)19)17-16-12/h2-8H,1H3,(H,16,17)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.272 g/mol  logS: -4.26668  SlogP: 2.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257085  Sterimol/B1: 2.08294  Sterimol/B2: 2.96356  Sterimol/B3: 3.02469
  Sterimol/B4: 7.78404  Sterimol/L: 15.446 
 
 Surface and Volume Properties
  Accessible surface: 494.246  Positive charged surface: 292.141  Negative charged surface: 188.797  Volume: 246
  Hydrophobic surface: 332.326  Hydrophilic surface: 161.92
 
 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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Ions/Tautomers related molecules


MMs03068818
PUBCHEM-ZINC03748330