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PUBCHEM-ZINC05951571

 MMsINC code: MMs03457541
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(CCCC)c1ccc(cc1)\C=C\C(=O)CC[NH+](C)C
InChI:   InChI=1/C17H25NO2/c1-4-5-14-20-17-10-7-15(8-11-17)6-9-16(19)12-13-18(2)3/h6-11H,4-5,12-14H2,1-3H3/p+1/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.04561  SlogP: 1.9824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013904  Sterimol/B1: 2.51822  Sterimol/B2: 3.04767  Sterimol/B3: 3.1167
  Sterimol/B4: 5.84673  Sterimol/L: 21.4208 
 
 Surface and Volume Properties
  Accessible surface: 622.195  Positive charged surface: 473.696  Negative charged surface: 148.499  Volume: 309.875
  Hydrophobic surface: 500.326  Hydrophilic surface: 121.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03457540
PUBCHEM-ZINC05951571