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NCID-ZINC05707264

 MMsINC code: MMs02488112
Type: Neutral
Formula: C15H22N2O9
SMILES:   O(C(=O)C1C(N(N(C(=O)C)C1C(OC)=O)C)(CC(OC)=O)C(OC)=O)C
InChI:   InChI=1/C15H22N2O9/c1-8(18)17-11(13(21)25-5)10(12(20)24-4)15(16(17)2,14(22)26-6)7-9(19)23-3/h10-11H,7H2,1-6H3/t10-,11-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.346 g/mol  logS: -0.85727  SlogP: -1.499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.528871  Sterimol/B1: 2.54797  Sterimol/B2: 2.56102  Sterimol/B3: 7.61264
  Sterimol/B4: 8.62862  Sterimol/L: 13.8107 
 
 Surface and Volume Properties
  Accessible surface: 582.735  Positive charged surface: 461.993  Negative charged surface: 120.741  Volume: 328
  Hydrophobic surface: 473.35  Hydrophilic surface: 109.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.