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VITASM-ZINC00226979

 MMsINC code: MMs03950905
Type: Neutral
Formula: C17H13ClN2O4
SMILES:   Clc1cc2oc(nc2cc1)-c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C17H13ClN2O4/c18-11-3-6-13-14(9-11)24-17(20-13)10-1-4-12(5-2-10)19-15(21)7-8-16(22)23/h1-6,9H,7-8H2,(H,19,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.754 g/mol  logS: -5.39661  SlogP: 3.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837058  Sterimol/B1: 2.30484  Sterimol/B2: 3.35269  Sterimol/B3: 3.72151
  Sterimol/B4: 5.05801  Sterimol/L: 20.939 
 
 Surface and Volume Properties
  Accessible surface: 588.831  Positive charged surface: 310.63  Negative charged surface: 278.201  Volume: 296.125
  Hydrophobic surface: 407.537  Hydrophilic surface: 181.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03950906
VITASM-ZINC00226979