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IBS-ZINC01747674

 MMsINC code: MMs01772421
Type: Neutral
Formula: C23H21ClF3NO3
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CCC(CC1)C)c(O)cc2
InChI:   InChI=1/C23H21ClF3NO3/c1-13-8-10-28(11-9-13)12-17-18(29)7-6-16-20(30)19(14-2-4-15(24)5-3-14)22(23(25,26)27)31-21(16)17/h2-7,13,29H,8-12H2,1H3

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Potential Energy
Epot(MMFF94)=96.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.872 g/mol  logS: -7.15423  SlogP: 6.5125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106424  Sterimol/B1: 2.24866  Sterimol/B2: 2.65258  Sterimol/B3: 5.28614
  Sterimol/B4: 8.47643  Sterimol/L: 18.1686 
 
 Surface and Volume Properties
  Accessible surface: 659.747  Positive charged surface: 364.461  Negative charged surface: 295.286  Volume: 385.75
  Hydrophobic surface: 492.056  Hydrophilic surface: 167.691
 
 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: 0
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Ions/Tautomers related molecules


MMs01772422
IBS-ZINC01747674