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CHEMDIV-ZINC01871121

 MMsINC code: MMs00869043
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-/m1/s1

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Potential Energy
Epot(MMFF94)=104.037 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: 0.0812436  Sterimol/B1: 2.11696  Sterimol/B2: 3.16301  Sterimol/B3: 4.51646
  Sterimol/B4: 8.79331  Sterimol/L: 18.3011 
 
 Surface and Volume Properties
  Accessible surface: 654.986  Positive charged surface: 350.846  Negative charged surface: 304.14  Volume: 386.125
  Hydrophobic surface: 487.458  Hydrophilic surface: 167.528
 
 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


MMs00869044
CHEMDIV-ZINC01871121