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PUBCHEM-ZINC05545030

 MMsINC code: MMs03303295
Type: Neutral
Formula: C21H25N3O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2NC(=O)N(C)C
(=O)c2cc1
InChI:   InChI=1/C21H25N3O11/c1-9(25)31-8-14-15(32-10(2)26)16(33-11(3)27)17(34-12(4)28)20(35-14)24-7-6-13-18(24)22-21(30)23(5)19(13)29/h6-7,14-17,20H,8H2,1-5H3,(H,22,30)/t14-,15-,16+,17+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=73.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.441 g/mol  logS: -2.31473  SlogP: 0.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164574  Sterimol/B1: 2.03007  Sterimol/B2: 4.09907  Sterimol/B3: 6.00758
  Sterimol/B4: 12.8092  Sterimol/L: 17.3346 
 
 Surface and Volume Properties
  Accessible surface: 746.085  Positive charged surface: 468.578  Negative charged surface: 277.507  Volume: 420.375
  Hydrophobic surface: 515.997  Hydrophilic surface: 230.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.