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PUBCHEM-ZINC04114449

 MMsINC code: MMs03092429
Type: Neutral
Formula: C17H23N3O6
SMILES:   O=C1NC(=O)NC(N(CC(O)C(O)C(O)CO)c2cc(C)c(cc2)C)=C1
InChI:   InChI=1/C17H23N3O6/c1-9-3-4-11(5-10(9)2)20(7-12(22)16(25)13(23)8-21)14-6-15(24)19-17(26)18-14/h3-6,12-13,16,21-23,25H,7-8H2,1-2H3,(H2,18,19,24,26)/t12-,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.386 g/mol  logS: -2.62724  SlogP: -1.13436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973599  Sterimol/B1: 2.45247  Sterimol/B2: 3.77586  Sterimol/B3: 4.18185
  Sterimol/B4: 10.1415  Sterimol/L: 15.6981 
 
 Surface and Volume Properties
  Accessible surface: 605.967  Positive charged surface: 380.447  Negative charged surface: 225.52  Volume: 332
  Hydrophobic surface: 313.882  Hydrophilic surface: 292.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.