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IFLAB-ZINC04568746

 MMsINC code: MMs02059340
Type: Neutral
Formula: C17H24N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)C(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C17H24N2O4/c1-12(2)17(20)18-10-14(19-5-7-21-8-6-19)13-3-4-15-16(9-13)23-11-22-15/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.08638  SlogP: 1.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969736  Sterimol/B1: 3.15134  Sterimol/B2: 3.49036  Sterimol/B3: 3.88037
  Sterimol/B4: 9.82252  Sterimol/L: 14.4034 
 
 Surface and Volume Properties
  Accessible surface: 567.418  Positive charged surface: 432.358  Negative charged surface: 135.06  Volume: 312.25
  Hydrophobic surface: 428.071  Hydrophilic surface: 139.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02059341
IFLAB-ZINC04568746