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NIH-ZINC06576720

 MMsINC code: MMs02540894
Type: Neutral
Formula: C17H16N2O6
SMILES:   O1C2N3C=C(C)C(=O)N=C3OC2C(O)C1COC(=O)c1ccccc1
InChI:   InChI=1/C17H16N2O6/c1-9-7-19-15-13(25-17(19)18-14(9)21)12(20)11(24-15)8-23-16(22)10-5-3-2-4-6-10/h2-7,11-13,15,20H,8H2,1H3/t11-,12-,13+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=110.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.323 g/mol  logS: -2.94896  SlogP: 0.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617989  Sterimol/B1: 2.07649  Sterimol/B2: 3.6441  Sterimol/B3: 3.77346
  Sterimol/B4: 9.14637  Sterimol/L: 17.0231 
 
 Surface and Volume Properties
  Accessible surface: 580.799  Positive charged surface: 331.248  Negative charged surface: 249.551  Volume: 299.25
  Hydrophobic surface: 383.817  Hydrophilic surface: 196.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02540895
NIH-ZINC06576720