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NCID-ZINC01590721

 MMsINC code: MMs02245595
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)C(C[NH+](C)C)C
InChI:   InChI=1/C15H21NO2/c1-12(11-16(2)3)15(17)10-7-13-5-8-14(18-4)9-6-13/h5-10,12H,11H2,1-4H3/p+1/b10-7+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.20318  SlogP: 1.0581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384612  Sterimol/B1: 1.969  Sterimol/B2: 4.05035  Sterimol/B3: 4.06145
  Sterimol/B4: 4.84625  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 534.989  Positive charged surface: 407.204  Negative charged surface: 127.785  Volume: 274.25
  Hydrophobic surface: 427.353  Hydrophilic surface: 107.636
 
 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:


MMs02245594
NCID-ZINC01590721