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PUBCHEM-ZINC05701773

 MMsINC code: MMs03353637
Type: Ionized
Formula: C15H18NO+
SMILES:   O(Cc1ccccc1-c1ccc(cc1)C[NH3+])C
InChI:   InChI=1/C15H17NO/c1-17-11-14-4-2-3-5-15(14)13-8-6-12(10-16)7-9-13/h2-9H,10-11,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.56799  SlogP: 2.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833634  Sterimol/B1: 1.969  Sterimol/B2: 3.56929  Sterimol/B3: 3.72431
  Sterimol/B4: 8.95971  Sterimol/L: 13.7363 
 
 Surface and Volume Properties
  Accessible surface: 493.457  Positive charged surface: 371.787  Negative charged surface: 120.82  Volume: 246.75
  Hydrophobic surface: 406.166  Hydrophilic surface: 87.291
 
 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:


MMs03353636
PUBCHEM-ZINC05701773