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PUBCHEM-ZINC05599972

 MMsINC code: MMs03320130
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(C(=O)Nc1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H22N2O4/c1-19-12-8-9-13(19)15(16(20)22-2)14(10-12)23-17(21)18-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,18,21)/t12-,13+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.62932  SlogP: 2.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102707  Sterimol/B1: 2.32585  Sterimol/B2: 3.17782  Sterimol/B3: 4.20667
  Sterimol/B4: 8.55855  Sterimol/L: 15.1872 
 
 Surface and Volume Properties
  Accessible surface: 557.319  Positive charged surface: 406.047  Negative charged surface: 151.271  Volume: 304.125
  Hydrophobic surface: 490.853  Hydrophilic surface: 66.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03320131
PUBCHEM-ZINC05599972