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OTAVA-ZINC01747710

 MMsINC code: MMs02561157
Type: Neutral
Formula: C22H19ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CCCCC1)c(O)cc2
InChI:   InChI=1/C22H19ClF3NO3/c23-16-7-3-2-6-13(16)18-19(29)14-8-9-17(28)15(12-27-10-4-1-5-11-27)20(14)30-21(18)22(24,25)26/h2-3,6-9,28H,1,4-5,10-12H2

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Potential Energy
Epot(MMFF94)=97.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.845 g/mol  logS: -6.63901  SlogP: 6.2665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987166  Sterimol/B1: 3.30435  Sterimol/B2: 4.56108  Sterimol/B3: 5.21547
  Sterimol/B4: 6.259  Sterimol/L: 16.5899 
 
 Surface and Volume Properties
  Accessible surface: 626.479  Positive charged surface: 349.334  Negative charged surface: 277.145  Volume: 369.125
  Hydrophobic surface: 485.172  Hydrophilic surface: 141.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02561158
OTAVA-ZINC01747710