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CHEMBRIDGE-ZINC04870104

 MMsINC code: MMs00807477
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(CCC[NH+]1CCC(CC1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C18H27NO2/c1-3-18(20)16-5-7-17(8-6-16)21-14-4-11-19-12-9-15(2)10-13-19/h5-8,15H,3-4,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.29394  SlogP: 2.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193149  Sterimol/B1: 2.95772  Sterimol/B2: 3.14779  Sterimol/B3: 3.39707
  Sterimol/B4: 4.94555  Sterimol/L: 20.9764 
 
 Surface and Volume Properties
  Accessible surface: 611.612  Positive charged surface: 460.422  Negative charged surface: 151.19  Volume: 316.5
  Hydrophobic surface: 512.299  Hydrophilic surface: 99.313
 
 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:


MMs00807476
CHEMBRIDGE-ZINC04870104