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PUBCHEM-ZINC02903136

 MMsINC code: MMs02956707
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]CC
InChI:   InChI=1/C11H17NO2/c1-4-12-8-9-5-6-10(13-2)7-11(9)14-3/h5-7,12H,4,8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.52896  SlogP: 1.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052422  Sterimol/B1: 2.52223  Sterimol/B2: 4.02405  Sterimol/B3: 4.11184
  Sterimol/B4: 5.03063  Sterimol/L: 14.655 
 
 Surface and Volume Properties
  Accessible surface: 439.689  Positive charged surface: 366.387  Negative charged surface: 73.3024  Volume: 213
  Hydrophobic surface: 383.348  Hydrophilic surface: 56.341
 
 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:


MMs02956706
PUBCHEM-ZINC02903136