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PUBCHEM-ZINC04592760

 MMsINC code: MMs03139118
Type: Ionized
Formula: C17H22NO3+
SMILES:   O(Cc1ccccc1)c1c(OC)c(OC)ccc1CC[NH3+]
InChI:   InChI=1/C17H21NO3/c1-19-15-9-8-14(10-11-18)16(17(15)20-2)21-12-13-6-4-3-5-7-13/h3-9H,10-12,18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.00592  SlogP: 2.33357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143909  Sterimol/B1: 2.98253  Sterimol/B2: 4.61675  Sterimol/B3: 4.8176
  Sterimol/B4: 5.32438  Sterimol/L: 15.3991 
 
 Surface and Volume Properties
  Accessible surface: 531.559  Positive charged surface: 417.781  Negative charged surface: 113.778  Volume: 298.625
  Hydrophobic surface: 476.493  Hydrophilic surface: 55.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03139117
PUBCHEM-ZINC04592760