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PUBCHEM-ZINC01999221

 MMsINC code: MMs02841698
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(CC)c1c2CC[NH+](Cc2ccc1OC)C
InChI:   InChI=1/C13H19NO2/c1-4-16-13-11-7-8-14(2)9-10(11)5-6-12(13)15-3/h5-6H,4,7-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3112 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: 0.0515725  Sterimol/B1: 1.969  Sterimol/B2: 2.59424  Sterimol/B3: 3.25083
  Sterimol/B4: 7.98635  Sterimol/L: 13.1321 
 
 Surface and Volume Properties
  Accessible surface: 459.595  Positive charged surface: 388.508  Negative charged surface: 71.0867  Volume: 236
  Hydrophobic surface: 387.093  Hydrophilic surface: 72.502
 
 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:


MMs02841697
PUBCHEM-ZINC01999221