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ANALYTICONDISCOVERY-ZINC04236412

 MMsINC code: MMs00032240
Type: Ionized
Formula: C22H19ClN3O5-
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CCC(=O)[O-])C2=O)c
c1
InChI:   InChI=1/C22H20ClN3O5/c23-15-4-1-13(2-5-15)14-3-6-17-16(11-14)22(31)26-10-9-25(12-18(26)21(30)24-17)19(27)7-8-20(28)29/h1-6,11,18H,7-10,12H2,(H,24,30)(H,28,29)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.863 g/mol  logS: -5.17217  SlogP: 1.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366772  Sterimol/B1: 2.9748  Sterimol/B2: 3.89104  Sterimol/B3: 4.26795
  Sterimol/B4: 4.73331  Sterimol/L: 22.6818 
 
 Surface and Volume Properties
  Accessible surface: 677.165  Positive charged surface: 356.063  Negative charged surface: 315.583  Volume: 384.75
  Hydrophobic surface: 464.03  Hydrophilic surface: 213.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00032239
ANALYTICONDISCOVERY-ZINC04236412