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IBS-ZINC05369914

 MMsINC code: MMs01944629
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(C(=O)c1ccccc1)C1CC([NH+](CC1C)CC=C)C
InChI:   InChI=1/C17H23NO2/c1-4-10-18-12-13(2)16(11-14(18)3)20-17(19)15-8-6-5-7-9-15/h4-9,13-14,16H,1,10-12H2,2-3H3/p+1/t13-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -3.2177  SlogP: 1.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702664  Sterimol/B1: 2.32882  Sterimol/B2: 2.47164  Sterimol/B3: 4.49135
  Sterimol/B4: 6.83781  Sterimol/L: 16.7533 
 
 Surface and Volume Properties
  Accessible surface: 544.715  Positive charged surface: 353.038  Negative charged surface: 191.677  Volume: 296.375
  Hydrophobic surface: 426.575  Hydrophilic surface: 118.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01944628
IBS-ZINC05369914