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OTAVA-ZINC01984677

 MMsINC code: MMs02577590
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccccc1NC(=O)C(Oc1ccc(cc1)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C23H21ClN2O3/c1-16(22(27)26-21-10-6-5-9-20(21)24)29-19-13-11-18(12-14-19)23(28)25-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,28)(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.40722  SlogP: 4.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342525  Sterimol/B1: 2.08389  Sterimol/B2: 5.52555  Sterimol/B3: 5.54724
  Sterimol/B4: 5.75471  Sterimol/L: 20.9936 
 
 Surface and Volume Properties
  Accessible surface: 706.678  Positive charged surface: 367.729  Negative charged surface: 338.949  Volume: 383.625
  Hydrophobic surface: 606.921  Hydrophilic surface: 99.757
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.