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CHEMDIV-ZINC01871118

 MMsINC code: MMs00869041
Type: Neutral
Formula: C23H21ClF3NO3
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CC(CCC1)C)c(O)cc2
InChI:   InChI=1/C23H21ClF3NO3/c1-13-3-2-10-28(11-13)12-17-18(29)9-8-16-20(30)19(14-4-6-15(24)7-5-14)22(23(25,26)27)31-21(16)17/h4-9,13,29H,2-3,10-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=100.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.872 g/mol  logS: -6.84078  SlogP: 6.5125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124219  Sterimol/B1: 2.73962  Sterimol/B2: 4.16148  Sterimol/B3: 5.57099
  Sterimol/B4: 6.2699  Sterimol/L: 17.9442 
 
 Surface and Volume Properties
  Accessible surface: 647.469  Positive charged surface: 353.162  Negative charged surface: 294.306  Volume: 385.5
  Hydrophobic surface: 472.478  Hydrophilic surface: 174.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00869042
CHEMDIV-ZINC01871118