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MAYBRIDGE-ZINC00134096

 MMsINC code: MMs02137941
Type: Neutral
Formula: C11H12N2O7
SMILES:   O1C2N3C(OC2C(O)C1CO)=NC(=O)C=C3C(OC)=O
InChI:   InChI=1/C11H12N2O7/c1-18-10(17)4-2-6(15)12-11-13(4)9-8(20-11)7(16)5(3-14)19-9/h2,5,7-9,14,16H,3H2,1H3/t5-,7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=89.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.224 g/mol  logS: -1.26037  SlogP: -2.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829564  Sterimol/B1: 2.10401  Sterimol/B2: 2.81355  Sterimol/B3: 3.5438
  Sterimol/B4: 8.14096  Sterimol/L: 12.3368 
 
 Surface and Volume Properties
  Accessible surface: 465.493  Positive charged surface: 320.241  Negative charged surface: 145.252  Volume: 226.375
  Hydrophobic surface: 220.113  Hydrophilic surface: 245.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02137942
MAYBRIDGE-ZINC00134096