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NCID-ZINC05664120

 MMsINC code: MMs02484892
Type: Neutral
Formula: C13H17NO9
SMILES:   O1C2OC(=O)NC2C(OC(=O)C)C(OC(=O)C)C1COC(=O)C
InChI:   InChI=1/C13H17NO9/c1-5(15)19-4-8-10(20-6(2)16)11(21-7(3)17)9-12(22-8)23-13(18)14-9/h8-12H,4H2,1-3H3,(H,14,18)/t8-,9-,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=57.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.277 g/mol  logS: -1.40757  SlogP: -0.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149056  Sterimol/B1: 3.42969  Sterimol/B2: 4.73697  Sterimol/B3: 5.96021
  Sterimol/B4: 6.27487  Sterimol/L: 15.0858 
 
 Surface and Volume Properties
  Accessible surface: 553.655  Positive charged surface: 330.662  Negative charged surface: 222.993  Volume: 276.25
  Hydrophobic surface: 329.888  Hydrophilic surface: 223.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.