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NCID-ZINC01859321

 MMsINC code: MMs02373056
Type: Neutral
Formula: C18H15NO6
SMILES:   O1C2=CC(=O)c3c(onc3C)C2(c2c1c(C(=O)C)c(O)c(C)c2O)C
InChI:   InChI=1/C18H15NO6/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(24-16)5-9(21)11-7(2)19-25-17(11)18/h5,22-23H,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=127.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.319 g/mol  logS: -3.67019  SlogP: 2.68384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131711  Sterimol/B1: 2.11439  Sterimol/B2: 3.53585  Sterimol/B3: 4.54099
  Sterimol/B4: 8.15615  Sterimol/L: 14.1693 
 
 Surface and Volume Properties
  Accessible surface: 536.429  Positive charged surface: 300.369  Negative charged surface: 236.06  Volume: 297.125
  Hydrophobic surface: 357.122  Hydrophilic surface: 179.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.