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NCID-ZINC04901352

 MMsINC code: MMs02415508
Type: Neutral
Formula: C17H20N2O11
SMILES:   O1C(C(OC)=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C17H20N2O11/c1-7(20)27-11-12(28-8(2)21)14(16(24)26-4)30-15(13(11)29-9(3)22)19-6-5-10(23)18-17(19)25/h5-6,11-15H,1-4H3,(H,18,23,25)/t11-,12+,13-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=58.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.35 g/mol  logS: -2.13403  SlogP: -1.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301765  Sterimol/B1: 2.16677  Sterimol/B2: 3.51701  Sterimol/B3: 5.26229
  Sterimol/B4: 10.4658  Sterimol/L: 14.4644 
 
 Surface and Volume Properties
  Accessible surface: 615.404  Positive charged surface: 387.008  Negative charged surface: 228.396  Volume: 351.875
  Hydrophobic surface: 410.168  Hydrophilic surface: 205.236
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.