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NANOSIN-ZINC04012707

 MMsINC code: MMs02204127
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)=80.399 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: 0.09195  Sterimol/B1: 3.20876  Sterimol/B2: 3.73373  Sterimol/B3: 4.33311
  Sterimol/B4: 7.16331  Sterimol/L: 15.9241 
 
 Surface and Volume Properties
  Accessible surface: 581.938  Positive charged surface: 343.955  Negative charged surface: 237.983  Volume: 297.25
  Hydrophobic surface: 350.866  Hydrophilic surface: 231.072
 
 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.