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PUBCHEM-ZINC05957978

 MMsINC code: MMs03460799
Type: Ionized
Formula: C21H26NO4+
SMILES:   O(C)c1cc(c2c(c3cc(OC)c(OC)cc3cc2)c1O)CC[NH+](C)C
InChI:   InChI=1/C21H25NO4/c1-22(2)9-8-14-11-19(26-5)21(23)20-15(14)7-6-13-10-17(24-3)18(25-4)12-16(13)20/h6-7,10-12,23H,8-9H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -4.83836  SlogP: 2.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470097  Sterimol/B1: 2.60874  Sterimol/B2: 2.81787  Sterimol/B3: 4.21253
  Sterimol/B4: 10.1193  Sterimol/L: 16.1888 
 
 Surface and Volume Properties
  Accessible surface: 640.17  Positive charged surface: 531.94  Negative charged surface: 87.0969  Volume: 360.75
  Hydrophobic surface: 540.249  Hydrophilic surface: 99.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03460798
PUBCHEM-ZINC05957978