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ASINEX-ZINC00277191

 MMsINC code: MMs00106366
Type: Neutral
Formula: C16H14ClNO4
SMILES:   Clc1ccc(Oc2ccc(NC(=O)CCC(O)=O)cc2)cc1
InChI:   InChI=1/C16H14ClNO4/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.744 g/mol  logS: -3.86365  SlogP: 3.9356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467673  Sterimol/B1: 3.42353  Sterimol/B2: 4.05767  Sterimol/B3: 4.82596
  Sterimol/B4: 5.73313  Sterimol/L: 17.6634 
 
 Surface and Volume Properties
  Accessible surface: 561.206  Positive charged surface: 295.15  Negative charged surface: 266.056  Volume: 282.875
  Hydrophobic surface: 420.072  Hydrophilic surface: 141.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00106367
ASINEX-ZINC00277191