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PUBCHEM-ZINC04521824

 MMsINC code: MMs03127948
Type: Neutral
Formula: C18H17NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC3=CC(=O)C=CC3=Nc2cc1
InChI:   InChI=1/C18H17NO8/c20-7-14-15(22)16(23)17(24)18(27-14)25-9-2-4-11-13(6-9)26-12-5-8(21)1-3-10(12)19-11/h1-6,14-18,20,22-24H,7H2/t14-,15+,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=127.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.333 g/mol  logS: -3.32976  SlogP: -0.647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0831353  Sterimol/B1: 3.59215  Sterimol/B2: 3.98686  Sterimol/B3: 4.58142
  Sterimol/B4: 4.87635  Sterimol/L: 17.0057 
 
 Surface and Volume Properties
  Accessible surface: 584.582  Positive charged surface: 385.717  Negative charged surface: 198.865  Volume: 316.875
  Hydrophobic surface: 348.834  Hydrophilic surface: 235.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.