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PUBCHEM-ZINC03690818

 MMsINC code: MMs03043865
Type: Ionized
Formula: C20H25ClNO4+
SMILES:   Clc1cc(C2[NH2+]CCc3c2cc(OCC)c(OC)c3)c(OC)cc1OC
InChI:   InChI=1/C20H24ClNO4/c1-5-26-19-10-13-12(8-18(19)25-4)6-7-22-20(13)14-9-15(21)17(24-3)11-16(14)23-2/h8-11,20,22H,5-7H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.876 g/mol  logS: -4.31578  SlogP: 3.06887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160401  Sterimol/B1: 2.18055  Sterimol/B2: 4.10488  Sterimol/B3: 6.69547
  Sterimol/B4: 10.9747  Sterimol/L: 16.1005 
 
 Surface and Volume Properties
  Accessible surface: 660.904  Positive charged surface: 518.77  Negative charged surface: 142.134  Volume: 363.875
  Hydrophobic surface: 586.486  Hydrophilic surface: 74.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03043864
PUBCHEM-ZINC03690818