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ENAMINE-ZINC03885056

 MMsINC code: MMs01526960
Type: Ionized
Formula: C25H23ClNO2-
SMILES:   Clc1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C25H24ClNO2/c1-25(2,3)17-13-16(12-15-8-10-18(26)11-9-15)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/p-1/b16-12+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.917 g/mol  logS: -7.98924  SlogP: 5.40077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893255  Sterimol/B1: 2.29599  Sterimol/B2: 2.88131  Sterimol/B3: 4.41441
  Sterimol/B4: 9.62454  Sterimol/L: 17.2944 
 
 Surface and Volume Properties
  Accessible surface: 656.876  Positive charged surface: 336.061  Negative charged surface: 315.279  Volume: 393.625
  Hydrophobic surface: 526.382  Hydrophilic surface: 130.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01526959
ENAMINE-ZINC03885056