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NCID-ZINC05496509

 MMsINC code: MMs02467883
Type: Neutral
Formula: C15H18N2O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC=NC1=O
InChI:   InChI=1/C15H18N2O8/c1-8(18)22-7-11-12(23-9(2)19)13(24-10(3)20)14(25-11)17-6-4-5-16-15(17)21/h4-6,11-14H,7H2,1-3H3/t11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.315 g/mol  logS: -1.68061  SlogP: 0.1579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140797  Sterimol/B1: 2.08273  Sterimol/B2: 3.082  Sterimol/B3: 4.40796
  Sterimol/B4: 8.51256  Sterimol/L: 14.0604 
 
 Surface and Volume Properties
  Accessible surface: 571.78  Positive charged surface: 359.803  Negative charged surface: 211.978  Volume: 302.125
  Hydrophobic surface: 400.491  Hydrophilic surface: 171.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.