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OTAVA-ZINC05010449

 MMsINC code: MMs02586804
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)N1CCCCC1C
InChI:   InChI=1/C23H25ClN2O3/c1-16-5-3-4-14-26(16)23(28)21(15-17-6-12-20(29-2)13-7-17)25-22(27)18-8-10-19(24)11-9-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,27)/b21-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.80289  SlogP: 4.5205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114721  Sterimol/B1: 1.97056  Sterimol/B2: 3.62414  Sterimol/B3: 6.78997
  Sterimol/B4: 7.27981  Sterimol/L: 19.9281 
 
 Surface and Volume Properties
  Accessible surface: 661.229  Positive charged surface: 408.815  Negative charged surface: 252.415  Volume: 392
  Hydrophobic surface: 603.49  Hydrophilic surface: 57.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.