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IBS-ZINC00519077

 MMsINC code: MMs01744212
Type: Neutral
Formula: C18H15NO5
SMILES:   o1nc(C)c(c1-c1ccc(O)cc1O)-c1cc2OCCOc2cc1
InChI:   InChI=1/C18H15NO5/c1-10-17(11-2-5-15-16(8-11)23-7-6-22-15)18(24-19-10)13-4-3-12(20)9-14(13)21/h2-5,8-9,20-21H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=118.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.32 g/mol  logS: -4.69188  SlogP: 3.49942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819737  Sterimol/B1: 2.42372  Sterimol/B2: 3.63019  Sterimol/B3: 3.70145
  Sterimol/B4: 9.54136  Sterimol/L: 13.9644 
 
 Surface and Volume Properties
  Accessible surface: 541.881  Positive charged surface: 358.351  Negative charged surface: 183.53  Volume: 291.875
  Hydrophobic surface: 400.993  Hydrophilic surface: 140.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.