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PUBCHEM-ZINC04699599

 MMsINC code: MMs03159534
Type: Ionized
Formula: C17H27N2O3+
SMILES:   O(C)c1cc(ccc1O)C[NH+]1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C17H26N2O3/c1-12(2)18-17(21)14-6-8-19(9-7-14)11-13-4-5-15(20)16(10-13)22-3/h4-5,10,12,14,20H,6-9,11H2,1-3H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -2.05622  SlogP: 0.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085735  Sterimol/B1: 2.36816  Sterimol/B2: 3.97312  Sterimol/B3: 4.14944
  Sterimol/B4: 7.25395  Sterimol/L: 16.7592 
 
 Surface and Volume Properties
  Accessible surface: 602.26  Positive charged surface: 463.591  Negative charged surface: 138.669  Volume: 319.5
  Hydrophobic surface: 460.411  Hydrophilic surface: 141.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03159533
PUBCHEM-ZINC04699599