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PUBCHEM-ZINC00000021

 MMsINC code: MMs02625039
Type: Ionized
Formula: C18H26NO2+
SMILES:   O(C(=O)CC)C1(CC[NH+](CC1CC=C)C)c1ccccc1
InChI:   InChI=1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -3.28123  SlogP: 2.2573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278371  Sterimol/B1: 2.66466  Sterimol/B2: 2.87724  Sterimol/B3: 5.01341
  Sterimol/B4: 8.81358  Sterimol/L: 12.1282 
 
 Surface and Volume Properties
  Accessible surface: 551.089  Positive charged surface: 396.567  Negative charged surface: 154.522  Volume: 316.625
  Hydrophobic surface: 429.684  Hydrophilic surface: 121.405
 
 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:


MMs02625038
PUBCHEM-ZINC00000021