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CHEMDIV-ZINC03656434

 MMsINC code: MMs00915164
Type: Ionized
Formula: C13H17N2O2+
SMILES:   O1CCOc2c1cc1c([nH]cc1CC([NH3+])C)c2
InChI:   InChI=1/C13H16N2O2/c1-8(14)4-9-7-15-11-6-13-12(5-10(9)11)16-2-3-17-13/h5-8,15H,2-4,14H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -1.95359  SlogP: 1.11197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747078  Sterimol/B1: 2.74756  Sterimol/B2: 3.02651  Sterimol/B3: 3.54297
  Sterimol/B4: 6.3631  Sterimol/L: 13.8774 
 
 Surface and Volume Properties
  Accessible surface: 452.644  Positive charged surface: 350.574  Negative charged surface: 99.0649  Volume: 232.75
  Hydrophobic surface: 316.952  Hydrophilic surface: 135.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00915163
CHEMDIV-ZINC03656434