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AURORAFEINCHEMIE-ZINC03517817

 MMsINC code: MMs00456427
Type: Neutral
Formula: C21H25ClN2O4
SMILES:   Clc1cc(NC(=O)C(NC(=O)c2ccc(OCC)cc2)C(C)C)c(OC)cc1
InChI:   InChI=1/C21H25ClN2O4/c1-5-28-16-9-6-14(7-10-16)20(25)24-19(13(2)3)21(26)23-17-12-15(22)8-11-18(17)27-4/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.894 g/mol  logS: -5.42045  SlogP: 4.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455322  Sterimol/B1: 3.48645  Sterimol/B2: 4.47387  Sterimol/B3: 5.03488
  Sterimol/B4: 7.56888  Sterimol/L: 19.7353 
 
 Surface and Volume Properties
  Accessible surface: 700.195  Positive charged surface: 433.601  Negative charged surface: 266.594  Volume: 384.875
  Hydrophobic surface: 578.682  Hydrophilic surface: 121.513
 
 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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Ions/Tautomers related molecules: no related molecules available.