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ENAMINE-ZINC00087704

 MMsINC code: MMs01223576
Type: Neutral
Formula: C13H12N2O4
SMILES:   O=C1CCCC(=O)C1=NNc1ccccc1C(O)=O
InChI:   InChI=1/C13H12N2O4/c16-10-6-3-7-11(17)12(10)15-14-9-5-2-1-4-8(9)13(18)19/h1-2,4-5,14H,3,6-7H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.28436  SlogP: 1.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02486  Sterimol/B1: 2.81978  Sterimol/B2: 3.12866  Sterimol/B3: 3.47713
  Sterimol/B4: 6.34783  Sterimol/L: 13.8752 
 
 Surface and Volume Properties
  Accessible surface: 469.438  Positive charged surface: 276.257  Negative charged surface: 193.181  Volume: 229.75
  Hydrophobic surface: 299.656  Hydrophilic surface: 169.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01223577
ENAMINE-ZINC00087704