PUBCHEM-ZINC03874309

MMsINC code: MMs03082254

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₉
• SMILES: O1C2N(C(=O)C2(OC)NC(=O)C(C(O)=O)c2ccc(O)cc2)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/t11-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=115.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.347 g/mol
• logS: -2.27132
• SlogP: -0.4236
• Reactive groups: 0

Topological Properties

• Globularity: 0.281925
• Sterimol/B1: 2.15527
• Sterimol/B2: 3.30157
• Sterimol/B3: 5.46347
• Sterimol/B4: 9.80363
• Sterimol/L: 12.2448

Surface and Volume Properties

• Accessible surface: 597.568
• Positive charged surface: 382.93
• Negative charged surface: 197.585
• Volume: 339.125
• Hydrophobic surface: 318.958
• Hydrophilic surface: 278.61

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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