PUBCHEM-ZINC04097657

MMsINC code: MMs03090550

• Type: Neutral
• Formula: C₁₈H₁₇N₂O₈+
• SMILES: Oc1cc2CC(/[N+](/c2cc1O)=C/C=C/1\CC(N=C(C\1)C(O)=O)C(O)=O)C(O)=O
• InChI: InChI=1/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-2,6-7,10,13H,3-5H2,(H4-,21,22,23,24,25,26,27,28)/p+1/b8-1+,20-2-/t10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=123.611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.34 g/mol
• logS: -1.71304
• SlogP: 0.52087
• Reactive groups: 0

Topological Properties

• Globularity: 0.043309
• Sterimol/B1: 3.2987
• Sterimol/B2: 3.52376
• Sterimol/B3: 5.47511
• Sterimol/B4: 6.55048
• Sterimol/L: 17.0267

Surface and Volume Properties

• Accessible surface: 618.261
• Positive charged surface: 380.549
• Negative charged surface: 237.712
• Volume: 325.625
• Hydrophobic surface: 218.661
• Hydrophilic surface: 399.6

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1