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PUBCHEM-ZINC01850976

 MMsINC code: MMs02825700
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)CC)C1(CC[NH+](CC1CC)C)c1ccccc1
InChI:   InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/p+1/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.11861  SlogP: 2.0912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.39515  Sterimol/B1: 2.40776  Sterimol/B2: 2.40977  Sterimol/B3: 6.74578
  Sterimol/B4: 9.38468  Sterimol/L: 12.9607 
 
 Surface and Volume Properties
  Accessible surface: 532.364  Positive charged surface: 395.496  Negative charged surface: 136.868  Volume: 301.125
  Hydrophobic surface: 435.441  Hydrophilic surface: 96.923
 
 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:


MMs02825699
PUBCHEM-ZINC01850976