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NIH-ZINC04042234

 MMsINC code: MMs02529192
Type: Ionized
Formula: C23H26ClN2O4+
SMILES:   Clc1cc(ccc1OCC)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C23H25ClN2O4/c1-4-30-18-11-10-16(14-17(18)24)21(27)19-20(15-8-6-5-7-9-15)26(13-12-25(2)3)23(29)22(19)28/h5-11,14,19-20H,4,12-13H2,1-3H3/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.924 g/mol  logS: -4.74632  SlogP: 1.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763494  Sterimol/B1: 3.92882  Sterimol/B2: 4.6367  Sterimol/B3: 5.03903
  Sterimol/B4: 7.87372  Sterimol/L: 19.9642 
 
 Surface and Volume Properties
  Accessible surface: 734.909  Positive charged surface: 453.612  Negative charged surface: 281.298  Volume: 412.25
  Hydrophobic surface: 562.133  Hydrophilic surface: 172.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02529188
NIH-ZINC04042234