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ACROSORGANICS-ZINC00155896

 MMsINC code: MMs00005298
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(C(=O)C(C(CC)C)c1ccccc1)C1CC[NH+](CC1)C
InChI:   InChI=1/C18H27NO2/c1-4-14(2)17(15-8-6-5-7-9-15)18(20)21-16-10-12-19(3)13-11-16/h5-9,14,16-17H,4,10-13H2,1-3H3/p+1/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -4.00139  SlogP: 2.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115016  Sterimol/B1: 2.1107  Sterimol/B2: 2.23522  Sterimol/B3: 5.60083
  Sterimol/B4: 7.66873  Sterimol/L: 15.5177 
 
 Surface and Volume Properties
  Accessible surface: 576.475  Positive charged surface: 439.083  Negative charged surface: 137.392  Volume: 318.75
  Hydrophobic surface: 479.05  Hydrophilic surface: 97.425
 
 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:


MMs00005297
ACROSORGANICS-ZINC00155896