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NANOSIN-ZINC04012706

 MMsINC code: MMs02204126
Type: Neutral
Formula: C16H16N2O7
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C16H16N2O7/c19-11-6-7-18(16(23)17-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,17,19,23)/t10-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.311 g/mol  logS: -2.25026  SlogP: -0.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913243  Sterimol/B1: 3.32222  Sterimol/B2: 3.45891  Sterimol/B3: 4.25391
  Sterimol/B4: 6.67493  Sterimol/L: 15.9389 
 
 Surface and Volume Properties
  Accessible surface: 577.803  Positive charged surface: 348.516  Negative charged surface: 229.287  Volume: 297.75
  Hydrophobic surface: 361.716  Hydrophilic surface: 216.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.