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AURORAFEINCHEMIE-ZINC04237881

 MMsINC code: MMs00469044
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(C(=O)C1CC[NH2+]C1c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C15H21NO2/c1-10(2)18-15(17)13-8-9-16-14(13)12-6-4-11(3)5-7-12/h4-7,10,13-14,16H,8-9H2,1-3H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.74459  SlogP: 1.66652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101348  Sterimol/B1: 3.26265  Sterimol/B2: 3.26689  Sterimol/B3: 4.2848
  Sterimol/B4: 6.87395  Sterimol/L: 15.3702 
 
 Surface and Volume Properties
  Accessible surface: 518.349  Positive charged surface: 365.858  Negative charged surface: 152.491  Volume: 266
  Hydrophobic surface: 411.373  Hydrophilic surface: 106.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00469043
AURORAFEINCHEMIE-ZINC04237881