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NCID-ZINC05567000

 MMsINC code: MMs02475844
Type: Neutral
Formula: C13H18N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C2=C(CCCC2)C(=O)NC1=O
InChI:   InChI=1/C13H18N2O6/c16-5-8-9(17)10(18)12(21-8)15-7-4-2-1-3-6(7)11(19)14-13(15)20/h8-10,12,16-18H,1-5H2,(H,14,19,20)/t8-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=93.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.80971  SlogP: -1.1947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083549  Sterimol/B1: 2.70527  Sterimol/B2: 4.0992  Sterimol/B3: 4.12637
  Sterimol/B4: 5.77598  Sterimol/L: 13.2762 
 
 Surface and Volume Properties
  Accessible surface: 469.221  Positive charged surface: 337.941  Negative charged surface: 131.28  Volume: 251.625
  Hydrophobic surface: 234.927  Hydrophilic surface: 234.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.