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ENAMINE-ZINC03885059

 MMsINC code: MMs01526965
Type: Neutral
Formula: C25H24ClNO2
SMILES:   Clc1cc(ccc1)\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(11-15-7-6-8-18(26)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/b16-11+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.925 g/mol  logS: -7.72879  SlogP: 6.73547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755305  Sterimol/B1: 2.37568  Sterimol/B2: 2.8145  Sterimol/B3: 4.35617
  Sterimol/B4: 10.2636  Sterimol/L: 16.2184 
 
 Surface and Volume Properties
  Accessible surface: 648.771  Positive charged surface: 336.039  Negative charged surface: 307.341  Volume: 388.875
  Hydrophobic surface: 500.832  Hydrophilic surface: 147.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01526966
ENAMINE-ZINC03885059