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OTAVA-ZINC00646237

 MMsINC code: MMs02555956
Type: Neutral
Formula: C21H20ClF3N2O5
SMILES:   Clc1ccccc1COc1ccc(cc1OC)C1NC(=O)NC(O)(C(F)(F)F)C1C(=O)C
InChI:   InChI=1/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)12-7-8-15(16(9-12)31-2)32-10-13-5-3-4-6-14(13)22/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29)/t17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.847 g/mol  logS: -5.15562  SlogP: 4.5194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733002  Sterimol/B1: 2.80046  Sterimol/B2: 3.82252  Sterimol/B3: 4.9522
  Sterimol/B4: 8.42408  Sterimol/L: 18.1329 
 
 Surface and Volume Properties
  Accessible surface: 662.434  Positive charged surface: 338.387  Negative charged surface: 324.047  Volume: 383.125
  Hydrophobic surface: 464.708  Hydrophilic surface: 197.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.