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ENAMINE-ZINC06085921

 MMsINC code: MMs01654914
Type: Ionized
Formula: C17H27N2O4+
SMILES:   O1CCOc2c1cc(NC(=O)C([NH2+]CCCOC(C)C)C)cc2
InChI:   InChI=1/C17H26N2O4/c1-12(2)21-8-4-7-18-13(3)17(20)19-14-5-6-15-16(11-14)23-10-9-22-15/h5-6,11-13,18H,4,7-10H2,1-3H3,(H,19,20)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.413 g/mol  logS: -2.90516  SlogP: 1.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174561  Sterimol/B1: 2.51565  Sterimol/B2: 2.96103  Sterimol/B3: 3.40604
  Sterimol/B4: 6.25547  Sterimol/L: 21.4961 
 
 Surface and Volume Properties
  Accessible surface: 647.753  Positive charged surface: 490.864  Negative charged surface: 156.889  Volume: 330.25
  Hydrophobic surface: 507.673  Hydrophilic surface: 140.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01654913
ENAMINE-ZINC06085921