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CHEMBRIDGE-ZINC01773600

 MMsINC code: MMs00696267
Type: Neutral
Formula: C17H16ClNO4
SMILES:   Clc1ccc(OCCCC(=O)Nc2cc(ccc2)C(O)=O)cc1
InChI:   InChI=1/C17H16ClNO4/c18-13-6-8-15(9-7-13)23-10-2-5-16(20)19-14-4-1-3-12(11-14)17(21)22/h1,3-4,6-9,11H,2,5,10H2,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.771 g/mol  logS: -4.21907  SlogP: 3.8359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013003  Sterimol/B1: 2.31889  Sterimol/B2: 2.92617  Sterimol/B3: 3.18458
  Sterimol/B4: 6.26957  Sterimol/L: 19.9694 
 
 Surface and Volume Properties
  Accessible surface: 593.817  Positive charged surface: 323.257  Negative charged surface: 270.56  Volume: 303.25
  Hydrophobic surface: 449.503  Hydrophilic surface: 144.314
 
 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


MMs00696268
CHEMBRIDGE-ZINC01773600