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CHEMDIV-ZINC00956384

 MMsINC code: MMs00860339
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1ccc(OCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)cc1C
InChI:   InChI=1/C20H19ClN2O4/c1-12-8-14(6-7-16(12)21)27-11-19(24)23-18(20(25)26)9-13-10-22-17-5-3-2-4-15(13)17/h2-8,10,18,22H,9,11H2,1H3,(H,23,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.6177  SlogP: 3.32059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106991  Sterimol/B1: 2.50204  Sterimol/B2: 4.66351  Sterimol/B3: 5.88437
  Sterimol/B4: 7.23742  Sterimol/L: 17.2888 
 
 Surface and Volume Properties
  Accessible surface: 654.152  Positive charged surface: 351.153  Negative charged surface: 298.86  Volume: 348.875
  Hydrophobic surface: 483.372  Hydrophilic surface: 170.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00860340
CHEMDIV-ZINC00956384