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PUBCHEM-ZINC06072235

 MMsINC code: MMs03525092
Type: Neutral
Formula: C18H19NO9
SMILES:   O(C)C1=CC(=O)c2n(C)c(\C=C\COC(OC)=O)c(c2C1=O)COC(OC)=O
InChI:   InChI=1/C18H19NO9/c1-19-11(6-5-7-27-17(22)25-3)10(9-28-18(23)26-4)14-15(19)12(20)8-13(24-2)16(14)21/h5-6,8H,7,9H2,1-4H3/b6-5+

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Potential Energy
Epot(MMFF94)=60.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.348 g/mol  logS: -2.80176  SlogP: 2.6392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565012  Sterimol/B1: 2.14563  Sterimol/B2: 2.47708  Sterimol/B3: 5.1627
  Sterimol/B4: 11.2953  Sterimol/L: 19.3988 
 
 Surface and Volume Properties
  Accessible surface: 677.843  Positive charged surface: 488.711  Negative charged surface: 189.132  Volume: 347.375
  Hydrophobic surface: 448.544  Hydrophilic surface: 229.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.