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NCID-ZINC05811005

 MMsINC code: MMs02500505
Type: Neutral
Formula: C16H18N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(OCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C16H18N2O7/c19-7-11-12(20)13(21)15(25-11)18-6-10(14(22)17-16(18)23)24-8-9-4-2-1-3-5-9/h1-6,11-13,15,19-21H,7-8H2,(H,17,22,23)/t11-,12+,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.327 g/mol  logS: -1.72596  SlogP: -0.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901198  Sterimol/B1: 3.55431  Sterimol/B2: 3.86233  Sterimol/B3: 4.79748
  Sterimol/B4: 7.00441  Sterimol/L: 15.5879 
 
 Surface and Volume Properties
  Accessible surface: 583.317  Positive charged surface: 372.821  Negative charged surface: 210.496  Volume: 301.875
  Hydrophobic surface: 334.386  Hydrophilic surface: 248.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.