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FDA-ZINC00538566

 MMsINC code: MMs01725196
Type: Tautomer
Formula: C18H19Cl2NO4
SMILES:   Clc1c(cccc1Cl)C1C(C(OC)=O)C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13-15H,3,5H2,1-2,4H3/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.259 g/mol  logS: -4.56366  SlogP: 4.0337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176898  Sterimol/B1: 3.95191  Sterimol/B2: 3.97679  Sterimol/B3: 4.9667
  Sterimol/B4: 7.60624  Sterimol/L: 15.6888 
 
 Surface and Volume Properties
  Accessible surface: 583.922  Positive charged surface: 358.294  Negative charged surface: 225.627  Volume: 334
  Hydrophobic surface: 496.04  Hydrophilic surface: 87.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs01725194
FDA-ZINC00538566