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IFLAB-ZINC02451834

 MMsINC code: MMs01988691
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CC(O)C[NH2+]C(CC)C)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO2/c1-5-13(4)16-9-14(17)10-18-15-7-6-11(2)8-12(15)3/h6-8,13-14,16-17H,5,9-10H2,1-4H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.46585  SlogP: 1.40504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427227  Sterimol/B1: 2.30472  Sterimol/B2: 3.67986  Sterimol/B3: 4.88778
  Sterimol/B4: 5.00552  Sterimol/L: 17.5406 
 
 Surface and Volume Properties
  Accessible surface: 553.562  Positive charged surface: 400.993  Negative charged surface: 152.569  Volume: 281.625
  Hydrophobic surface: 472.482  Hydrophilic surface: 81.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01988690
IFLAB-ZINC02451834