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CHEMDIV-ZINC00251772

 MMsINC code: MMs00846387
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(C)c1ccc(OC)cc1C([NH2+]C)C
InChI:   InChI=1/C11H17NO2/c1-8(12-2)10-7-9(13-3)5-6-11(10)14-4/h5-8,12H,1-4H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2152 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: 0.19934  Sterimol/B1: 2.38326  Sterimol/B2: 2.42327  Sterimol/B3: 5.76275
  Sterimol/B4: 7.18888  Sterimol/L: 11.2958 
 
 Surface and Volume Properties
  Accessible surface: 433.014  Positive charged surface: 370.393  Negative charged surface: 62.6204  Volume: 212.5
  Hydrophobic surface: 354.467  Hydrophilic surface: 78.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00846386
CHEMDIV-ZINC00251772