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OTAVA-ZINC05484293

 MMsINC code: MMs02597769
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2ccc(cc2)C)C)cc1
InChI:   InChI=1/C23H21ClN2O3/c1-15-3-9-19(10-4-15)26-23(28)17-5-13-21(14-6-17)29-16(2)22(27)25-20-11-7-18(24)8-12-20/h3-14,16H,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.9371  SlogP: 5.30672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304121  Sterimol/B1: 2.9998  Sterimol/B2: 3.85953  Sterimol/B3: 4.32893
  Sterimol/B4: 4.76664  Sterimol/L: 24.5239 
 
 Surface and Volume Properties
  Accessible surface: 712.992  Positive charged surface: 366.777  Negative charged surface: 346.215  Volume: 385.5
  Hydrophobic surface: 612.082  Hydrophilic surface: 100.91
 
 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: no related molecules available.