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PUBCHEM-ZINC02011439

 MMsINC code: MMs02849482
Type: Ionized
Formula: C17H18NO2+
SMILES:   o1c2c(cc(OC)cc2)c(CC[NH3+])c1-c1ccccc1
InChI:   InChI=1/C17H17NO2/c1-19-13-7-8-16-15(11-13)14(9-10-18)17(20-16)12-5-3-2-4-6-12/h2-8,11H,9-10,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -4.97777  SlogP: 2.89277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630484  Sterimol/B1: 3.22039  Sterimol/B2: 3.39027  Sterimol/B3: 4.63532
  Sterimol/B4: 5.78758  Sterimol/L: 15.9376 
 
 Surface and Volume Properties
  Accessible surface: 528.342  Positive charged surface: 381.485  Negative charged surface: 141.935  Volume: 275.125
  Hydrophobic surface: 431.146  Hydrophilic surface: 97.196
 
 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:


MMs02849481
PUBCHEM-ZINC02011439