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PUBCHEM-ZINC06883613

 MMsINC code: MMs03887779
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]CC(C)C
InChI:   InChI=1/C13H21NO2/c1-10(2)8-14-9-11-5-6-12(15-3)7-13(11)16-4/h5-7,10,14H,8-9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -1.9325  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440507  Sterimol/B1: 2.84716  Sterimol/B2: 3.51593  Sterimol/B3: 3.5724
  Sterimol/B4: 5.5637  Sterimol/L: 15.7881 
 
 Surface and Volume Properties
  Accessible surface: 483.381  Positive charged surface: 394.889  Negative charged surface: 88.4919  Volume: 247.625
  Hydrophobic surface: 419.653  Hydrophilic surface: 63.728
 
 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:


MMs03887778
PUBCHEM-ZINC06883613