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ENAMINE-ZINC05787410

 MMsINC code: MMs01638629
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1n(nc(C)c1\C=C\C(=O)c1cc(COC)c(O)cc1)-c1ccccc1
InChI:   InChI=1/C21H19ClN2O3/c1-14-18(21(22)24(23-14)17-6-4-3-5-7-17)9-11-19(25)15-8-10-20(26)16(12-15)13-27-2/h3-12,26H,13H2,1-2H3/b11-9+

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Potential Energy
Epot(MMFF94)=117.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -5.23061  SlogP: 4.84862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390362  Sterimol/B1: 2.18479  Sterimol/B2: 2.51598  Sterimol/B3: 4.51799
  Sterimol/B4: 8.68158  Sterimol/L: 19.5387 
 
 Surface and Volume Properties
  Accessible surface: 657.452  Positive charged surface: 381.995  Negative charged surface: 275.457  Volume: 360.375
  Hydrophobic surface: 558.517  Hydrophilic surface: 98.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.