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CHEMBRIDGE-ZINC01771004

 MMsINC code: MMs00696033
Type: Ionized
Formula: C25H20ClF3NO3+
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+](Cc1ccccc1)C)c(
O)cc2
InChI:   InChI=1/C25H19ClF3NO3/c1-30(13-15-5-3-2-4-6-15)14-19-20(31)12-11-18-22(32)21(16-7-9-17(26)10-8-16)24(25(27,28)29)33-23(18)19/h2-12,31H,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.886 g/mol  logS: -7.62837  SlogP: 5.7619  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442955  Sterimol/B1: 2.4964  Sterimol/B2: 3.89557  Sterimol/B3: 4.9487
  Sterimol/B4: 6.3581  Sterimol/L: 21.914 
 
 Surface and Volume Properties
  Accessible surface: 706.739  Positive charged surface: 360.924  Negative charged surface: 345.815  Volume: 413.625
  Hydrophobic surface: 540.735  Hydrophilic surface: 166.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00696032
CHEMBRIDGE-ZINC01771004