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ANALYTICONDISCOVERY-ZINC04236414

 MMsINC code: MMs00032244
Type: Ionized
Formula: C23H21ClN3O5-
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CCCC(=O)[O-])C2=O)
cc1
InChI:   InChI=1/C23H22ClN3O5/c24-16-7-4-14(5-8-16)15-6-9-18-17(12-15)23(32)27-11-10-26(13-19(27)22(31)25-18)20(28)2-1-3-21(29)30/h4-9,12,19H,1-3,10-11,13H2,(H,25,31)(H,29,30)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.89 g/mol  logS: -5.37394  SlogP: 1.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031318  Sterimol/B1: 2.97962  Sterimol/B2: 3.88431  Sterimol/B3: 4.39617
  Sterimol/B4: 4.76936  Sterimol/L: 23.804 
 
 Surface and Volume Properties
  Accessible surface: 712.47  Positive charged surface: 385.875  Negative charged surface: 321.639  Volume: 402.75
  Hydrophobic surface: 494.907  Hydrophilic surface: 217.563
 
 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:


MMs00032243
ANALYTICONDISCOVERY-ZINC04236414