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PUBCHEM-ZINC03650832

 MMsINC code: MMs03033959
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CC=C
InChI:   InChI=1/C15H23NO2/c1-4-5-13-6-8-15(9-7-13)18-11-14(17)10-16-12(2)3/h4,6-9,12,14,16-17H,1,5,10-11H2,2-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -3.1013  SlogP: 1.12657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353769  Sterimol/B1: 2.22287  Sterimol/B2: 2.51433  Sterimol/B3: 4.46178
  Sterimol/B4: 5.39058  Sterimol/L: 18.5935 
 
 Surface and Volume Properties
  Accessible surface: 555.286  Positive charged surface: 395.068  Negative charged surface: 160.218  Volume: 277.625
  Hydrophobic surface: 413.777  Hydrophilic surface: 141.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03033958
PUBCHEM-ZINC03650832