IBS-ZINC04026755

MMsINC code: MMs01875085

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₈
• SMILES: O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)/t13-,14-,15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=107.249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.396 g/mol
• logS: -3.58541
• SlogP: 1.1198
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996883
• Sterimol/B1: 2.3197
• Sterimol/B2: 3.84572
• Sterimol/B3: 3.92158
• Sterimol/B4: 9.97282
• Sterimol/L: 17.1015

Surface and Volume Properties

• Accessible surface: 634.914
• Positive charged surface: 374.425
• Negative charged surface: 260.489
• Volume: 351.5
• Hydrophobic surface: 411.156
• Hydrophilic surface: 223.758

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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