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NCID-ZINC01639455

 MMsINC code: MMs02281700
Type: Neutral
Formula: C15H11NO5
SMILES:   o1nc(cc1-c1c(O)cc(O)cc1O)-c1ccc(O)cc1
InChI:   InChI=1/C15H11NO5/c17-9-3-1-8(2-4-9)11-7-14(21-16-11)15-12(19)5-10(18)6-13(15)20/h1-7,17-20H

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Potential Energy
Epot(MMFF94)=82.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.255 g/mol  logS: -3.37379  SlogP: 2.831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400496  Sterimol/B1: 2.50407  Sterimol/B2: 3.20878  Sterimol/B3: 3.69673
  Sterimol/B4: 4.83731  Sterimol/L: 16.7104 
 
 Surface and Volume Properties
  Accessible surface: 499.661  Positive charged surface: 280.883  Negative charged surface: 218.778  Volume: 249.75
  Hydrophobic surface: 285.346  Hydrophilic surface: 214.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.