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PUBCHEM-ZINC02106880

 MMsINC code: MMs02872930
Type: Neutral
Formula: C20H25N3O6
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCc1[nH]c2c(n1)cccc2)(C)C
InChI:   InChI=1/C20H25N3O6/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-9-12-22-10-7-5-6-8-11(10)23-12/h5-8,13-16,18H,9H2,1-4H3,(H,21,24)(H,22,23)/t13-,14+,15-,16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.9052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -4.24374  SlogP: 1.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708268  Sterimol/B1: 2.62117  Sterimol/B2: 3.3368  Sterimol/B3: 5.27601
  Sterimol/B4: 7.23685  Sterimol/L: 18.5081 
 
 Surface and Volume Properties
  Accessible surface: 659.328  Positive charged surface: 429.195  Negative charged surface: 230.133  Volume: 370
  Hydrophobic surface: 453.053  Hydrophilic surface: 206.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.