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PUBCHEM-ZINC02010254

 MMsINC code: MMs02848645
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(C)c1cc2c(cc1)C(=O)C(CC2)C[NH+]1CCCCC1
InChI:   InChI=1/C17H23NO2/c1-20-15-7-8-16-13(11-15)5-6-14(17(16)19)12-18-9-3-2-4-10-18/h7-8,11,14H,2-6,9-10,12H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -2.82339  SlogP: 1.50907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458545  Sterimol/B1: 3.20497  Sterimol/B2: 3.40846  Sterimol/B3: 3.62643
  Sterimol/B4: 4.41459  Sterimol/L: 17.5122 
 
 Surface and Volume Properties
  Accessible surface: 530.117  Positive charged surface: 413.611  Negative charged surface: 116.506  Volume: 287.125
  Hydrophobic surface: 474.296  Hydrophilic surface: 55.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02848644
PUBCHEM-ZINC02010254