PUBCHEM-ZINC06505263

MMsINC code: MMs03774361

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=123.508 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: 0.0381164
• Sterimol/B1: 2.66343
• Sterimol/B2: 3.94704
• Sterimol/B3: 5.7523
• Sterimol/B4: 6.44438
• Sterimol/L: 17.206

Surface and Volume Properties

• Accessible surface: 624.801
• Positive charged surface: 387.062
• Negative charged surface: 237.739
• Volume: 327
• Hydrophobic surface: 220.096
• Hydrophilic surface: 404.705

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