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CHEMDIV-ZINC06743504

 MMsINC code: MMs01008273
Type: Ionized
Formula: C23H31ClNO3+
SMILES:   Clc1ccc(cc1)C(C(O)(CCC)c1ccc(OC)cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C23H30ClNO3/c1-3-12-23(26,19-6-10-21(27-2)11-7-19)22(17-25-13-15-28-16-14-25)18-4-8-20(24)9-5-18/h4-11,22,26H,3,12-17H2,1-2H3/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.958 g/mol  logS: -4.85368  SlogP: 3.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189075  Sterimol/B1: 2.08867  Sterimol/B2: 4.66666  Sterimol/B3: 4.8
  Sterimol/B4: 12.3396  Sterimol/L: 16.6124 
 
 Surface and Volume Properties
  Accessible surface: 681.66  Positive charged surface: 486.245  Negative charged surface: 195.416  Volume: 410.25
  Hydrophobic surface: 606.281  Hydrophilic surface: 75.379
 
 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:


MMs01008272
CHEMDIV-ZINC06743504