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CHEMBRIDGE-ZINC00367813

 MMsINC code: MMs00610583
Type: Neutral
Formula: C17H16ClNO4
SMILES:   Clc1c(cc(OCC(=O)Nc2ccccc2C(O)=O)cc1C)C
InChI:   InChI=1/C17H16ClNO4/c1-10-7-12(8-11(2)16(10)18)23-9-15(20)19-14-6-4-3-5-13(14)17(21)22/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.771 g/mol  logS: -4.45632  SlogP: 3.67254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171774  Sterimol/B1: 2.18758  Sterimol/B2: 2.63416  Sterimol/B3: 3.20221
  Sterimol/B4: 6.92643  Sterimol/L: 17.3798 
 
 Surface and Volume Properties
  Accessible surface: 574.083  Positive charged surface: 319.121  Negative charged surface: 254.962  Volume: 300.125
  Hydrophobic surface: 444.22  Hydrophilic surface: 129.863
 
 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


MMs00610584
CHEMBRIDGE-ZINC00367813