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OTAVA-ZINC06147918

 MMsINC code: MMs02607807
Type: Ionized
Formula: C21H17Cl2F3NO4+
SMILES:   Clc1cc(Cl)ccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CCOCC1)c(O)c
c2
InChI:   InChI=1/C21H16Cl2F3NO4/c22-11-1-2-12(15(23)9-11)17-18(29)13-3-4-16(28)14(10-27-5-7-30-8-6-27)19(13)31-20(17)21(24,25)26/h1-4,9,28H,5-8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.27 g/mol  logS: -6.88624  SlogP: 4.3491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800131  Sterimol/B1: 2.86798  Sterimol/B2: 4.19002  Sterimol/B3: 6.06618
  Sterimol/B4: 6.18306  Sterimol/L: 18.8905 
 
 Surface and Volume Properties
  Accessible surface: 657.779  Positive charged surface: 338.073  Negative charged surface: 319.706  Volume: 379.75
  Hydrophobic surface: 486.457  Hydrophilic surface: 171.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02607806
OTAVA-ZINC06147918