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CHEMDIV-ZINC06743506

 MMsINC code: MMs01008275
Type: Ionized
Formula: C23H31ClNO3+
SMILES:   Clc1ccc(cc1)C(C(O)(C(C)C)c1ccc(OC)cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C23H30ClNO3/c1-17(2)23(26,19-6-10-21(27-3)11-7-19)22(16-25-12-14-28-15-13-25)18-4-8-20(24)9-5-18/h4-11,17,22,26H,12-16H2,1-3H3/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.958 g/mol  logS: -4.54023  SlogP: 3.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200945  Sterimol/B1: 3.14732  Sterimol/B2: 3.4714  Sterimol/B3: 5.8499
  Sterimol/B4: 10.5427  Sterimol/L: 16.7722 
 
 Surface and Volume Properties
  Accessible surface: 655.573  Positive charged surface: 460.511  Negative charged surface: 195.062  Volume: 409.625
  Hydrophobic surface: 574.961  Hydrophilic surface: 80.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01008274
CHEMDIV-ZINC06743506