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PUBCHEM-ZINC02561271

 MMsINC code: MMs02901123
Type: Ionized
Formula: C19H20NO3+
SMILES:   O1c2c-3c4C([NH+](CCc4cc2OC1)C)Cc1c-3cccc1OC
InChI:   InChI=1/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -4.03154  SlogP: 1.85434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568945  Sterimol/B1: 2.38356  Sterimol/B2: 2.87671  Sterimol/B3: 3.28718
  Sterimol/B4: 10.1862  Sterimol/L: 13.2034 
 
 Surface and Volume Properties
  Accessible surface: 531.007  Positive charged surface: 420.202  Negative charged surface: 102.357  Volume: 300
  Hydrophobic surface: 448.775  Hydrophilic surface: 82.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02901122
PUBCHEM-ZINC02561271