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CHEMDIV-ZINC04915125

 MMsINC code: MMs00966084
Type: Neutral
Formula: C22H17ClN2O3
SMILES:   Clc1ccccc1CN1C(Nc2ccc(cc2)C(O)=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H17ClN2O3/c23-19-8-4-1-5-15(19)13-25-20(17-6-2-3-7-18(17)21(25)26)24-16-11-9-14(10-12-16)22(27)28/h1-12,20,24H,13H2,(H,27,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=94.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -5.49054  SlogP: 5.1668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124045  Sterimol/B1: 2.66724  Sterimol/B2: 3.22756  Sterimol/B3: 4.89265
  Sterimol/B4: 9.51735  Sterimol/L: 15.2838 
 
 Surface and Volume Properties
  Accessible surface: 601.89  Positive charged surface: 311.942  Negative charged surface: 289.948  Volume: 357.375
  Hydrophobic surface: 462.122  Hydrophilic surface: 139.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00966085
CHEMDIV-ZINC04915125