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CHEMBRIDGE-ZINC00716890

 MMsINC code: MMs00641896
Type: Neutral
Formula: C15H18N2O9
SMILES:   O1[N+]([O-])=C(C(OCC)=O)C(c2conc2C(OCC)=O)C1C(OCC)=O
InChI:   InChI=1/C15H18N2O9/c1-4-22-13(18)10-8(7-25-16-10)9-11(14(19)23-5-2)17(21)26-12(9)15(20)24-6-3/h7,9,12H,4-6H2,1-3H3/t9-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.314 g/mol  logS: -3.31447  SlogP: 0.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812983  Sterimol/B1: 2.19716  Sterimol/B2: 3.65221  Sterimol/B3: 4.44692
  Sterimol/B4: 9.85106  Sterimol/L: 15.63 
 
 Surface and Volume Properties
  Accessible surface: 608.565  Positive charged surface: 364.863  Negative charged surface: 243.702  Volume: 312.5
  Hydrophobic surface: 372.353  Hydrophilic surface: 236.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.