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CHEMBRIDGE-ZINC04978536

 MMsINC code: MMs00817229
Type: Ionized
Formula: C21H25ClNO3+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C21H24ClNO3/c1-2-25-21(24)17-10-12-23(13-11-17)15-16-4-3-5-20(14-16)26-19-8-6-18(22)7-9-19/h3-9,14,17H,2,10-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.888 g/mol  logS: -4.79318  SlogP: 3.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565027  Sterimol/B1: 2.9913  Sterimol/B2: 3.20567  Sterimol/B3: 4.53061
  Sterimol/B4: 8.53743  Sterimol/L: 18.2278 
 
 Surface and Volume Properties
  Accessible surface: 673.199  Positive charged surface: 424.48  Negative charged surface: 248.719  Volume: 366.75
  Hydrophobic surface: 597.731  Hydrophilic surface: 75.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00817228
CHEMBRIDGE-ZINC04978536