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ANALYTICONDISCOVERY-ZINC04259142

 MMsINC code: MMs00033745
Type: Neutral
Formula: C22H27N3O6
SMILES:   o1nc(C)c(C(=O)NC2C3OCC(OC(=O)Nc4ccc(cc4)C(C)C)C3OC2)c1C
InChI:   InChI=1/C22H27N3O6/c1-11(2)14-5-7-15(8-6-14)23-22(27)30-17-10-29-19-16(9-28-20(17)19)24-21(26)18-12(3)25-31-13(18)4/h5-8,11,16-17,19-20H,9-10H2,1-4H3,(H,23,27)(H,24,26)/t16-,17+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=113.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.473 g/mol  logS: -4.96471  SlogP: 2.92814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345645  Sterimol/B1: 2.02487  Sterimol/B2: 3.77152  Sterimol/B3: 3.99778
  Sterimol/B4: 7.07638  Sterimol/L: 22.5762 
 
 Surface and Volume Properties
  Accessible surface: 741.779  Positive charged surface: 482.126  Negative charged surface: 259.653  Volume: 402.25
  Hydrophobic surface: 557.89  Hydrophilic surface: 183.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.