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ASINEX-ZINC01808382

 MMsINC code: MMs00258204
Type: Ionized
Formula: C23H25ClNO3+
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(O)c2C[NH+]2CCCCC2CC)C1=O
InChI:   InChI=1/C23H24ClNO3/c1-2-17-5-3-4-12-25(17)13-19-21(26)11-10-18-22(27)20(14-28-23(18)19)15-6-8-16(24)9-7-15/h6-11,14,17,26H,2-5,12-13H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.91 g/mol  logS: -5.76181  SlogP: 4.2756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161811  Sterimol/B1: 2.34711  Sterimol/B2: 2.51349  Sterimol/B3: 6.92272
  Sterimol/B4: 9.59507  Sterimol/L: 16.5277 
 
 Surface and Volume Properties
  Accessible surface: 653.74  Positive charged surface: 398.357  Negative charged surface: 255.383  Volume: 383.75
  Hydrophobic surface: 554.448  Hydrophilic surface: 99.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs00258203
ASINEX-ZINC01808382