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PUBCHEM-ZINC01999217

 MMsINC code: MMs02841694
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(CC)c1cc2c(cc1OC)CC[NH+](C2)C
InChI:   InChI=1/C13H19NO2/c1-4-16-13-8-11-9-14(2)6-5-10(11)7-12(13)15-3/h7-8H,4-6,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.84378  SlogP: 0.93107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392543  Sterimol/B1: 2.55315  Sterimol/B2: 2.64708  Sterimol/B3: 2.95843
  Sterimol/B4: 7.61009  Sterimol/L: 13.4611 
 
 Surface and Volume Properties
  Accessible surface: 477.851  Positive charged surface: 409.622  Negative charged surface: 68.2289  Volume: 237.5
  Hydrophobic surface: 400.36  Hydrophilic surface: 77.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02841693
PUBCHEM-ZINC01999217