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IBS-ZINC00239818

 MMsINC code: MMs01733477
Type: Ionized
Formula: C17H20NO2+
SMILES:   O(C)c1cc(ccc1O)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C17H19NO2/c1-20-17-10-13(6-7-16(17)19)11-18-9-8-14-4-2-3-5-15(14)12-18/h2-7,10,19H,8-9,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.352 g/mol  logS: -2.87214  SlogP: 2.07477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185132  Sterimol/B1: 2.27755  Sterimol/B2: 2.33865  Sterimol/B3: 6.16577
  Sterimol/B4: 6.18105  Sterimol/L: 14.162 
 
 Surface and Volume Properties
  Accessible surface: 519.489  Positive charged surface: 374.165  Negative charged surface: 145.323  Volume: 281
  Hydrophobic surface: 453.876  Hydrophilic surface: 65.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01733476
IBS-ZINC00239818