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IBS-ZINC04937825

 MMsINC code: MMs01908428
Type: Tautomer
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.1492  SlogP: 4.3556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235533  Sterimol/B1: 2.43329  Sterimol/B2: 5.8769  Sterimol/B3: 7.20818
  Sterimol/B4: 7.58588  Sterimol/L: 15.3782 
 
 Surface and Volume Properties
  Accessible surface: 696.486  Positive charged surface: 390.42  Negative charged surface: 306.066  Volume: 397.25
  Hydrophobic surface: 546.685  Hydrophilic surface: 149.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01908427
IBS-ZINC04937825