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IBS-ZINC03999036

 MMsINC code: MMs01873596
Type: Neutral
Formula: C15H21N3O6
SMILES:   O1CC(O)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C
InChI:   InChI=1/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20)/t12-,13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=125.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.348 g/mol  logS: -1.16483  SlogP: -0.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642732  Sterimol/B1: 1.98519  Sterimol/B2: 3.50857  Sterimol/B3: 3.61802
  Sterimol/B4: 11.9248  Sterimol/L: 13.4537 
 
 Surface and Volume Properties
  Accessible surface: 585.155  Positive charged surface: 395.174  Negative charged surface: 189.981  Volume: 302.625
  Hydrophobic surface: 357.469  Hydrophilic surface: 227.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.