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PUBCHEM-ZINC05921192

 MMsINC code: MMs03443984
Type: Ionized
Formula: C11H18NO+
SMILES:   O(C)c1ccc(cc1)CCC[NH2+]C
InChI:   InChI=1/C11H17NO/c1-12-9-3-4-10-5-7-11(13-2)8-6-10/h5-8,12H,3-4,9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.41461  SlogP: 0.82097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526712  Sterimol/B1: 2.41791  Sterimol/B2: 2.98169  Sterimol/B3: 3.78731
  Sterimol/B4: 4.27195  Sterimol/L: 15.5271 
 
 Surface and Volume Properties
  Accessible surface: 438.931  Positive charged surface: 361.698  Negative charged surface: 77.2335  Volume: 206.75
  Hydrophobic surface: 367.574  Hydrophilic surface: 71.357
 
 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:


MMs03443983
PUBCHEM-ZINC05921192