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ENAMINE-ZINC00239606

 MMsINC code: MMs01227368
Type: Ionized
Formula: C17H13N2O5-
SMILES:   O(c1c[nH]nc1-c1ccc(OC)cc1O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H14N2O5/c1-23-12-6-7-13(14(20)8-12)16-15(9-18-19-16)24-11-4-2-10(3-5-11)17(21)22/h2-9,20H,1H3,(H,18,19)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.3 g/mol  logS: -3.91709  SlogP: 1.9467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470725  Sterimol/B1: 1.969  Sterimol/B2: 3.63691  Sterimol/B3: 3.66617
  Sterimol/B4: 8.03497  Sterimol/L: 17.3704 
 
 Surface and Volume Properties
  Accessible surface: 556.659  Positive charged surface: 322.106  Negative charged surface: 234.553  Volume: 290
  Hydrophobic surface: 351.991  Hydrophilic surface: 204.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01227367
ENAMINE-ZINC00239606