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AURORAFEINCHEMIE-ZINC01779813

 MMsINC code: MMs00448999
Type: Ionized
Formula: C11H18NO+
SMILES:   OC(C[NH2+]CC)(C)c1ccccc1
InChI:   InChI=1/C11H17NO/c1-3-12-9-11(2,13)10-7-5-4-6-8-10/h4-8,12-13H,3,9H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.55287  SlogP: 0.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940477  Sterimol/B1: 2.57658  Sterimol/B2: 3.93079  Sterimol/B3: 4.16438
  Sterimol/B4: 4.20672  Sterimol/L: 13.6886 
 
 Surface and Volume Properties
  Accessible surface: 419.277  Positive charged surface: 290.958  Negative charged surface: 128.319  Volume: 204
  Hydrophobic surface: 329.222  Hydrophilic surface: 90.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00448998
AURORAFEINCHEMIE-ZINC01779813