NCID-ZINC05181858

MMsINC code: MMs02446664

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₈
• SMILES: O1C(OCC1C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(O)C1OC(OC1)(C)C)(C)C
• InChI: InChI=1/C19H26N2O8/c1-18(2)26-9-13(28-18)15(16(22)14-10-27-19(3,4)29-14)20-17(23)11-5-7-12(8-6-11)21(24)25/h5-8,13-16,22H,9-10H2,1-4H3,(H,20,23)/t13-,14-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=131.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.423 g/mol
• logS: -4.4077
• SlogP: 1.3571
• Reactive groups: 0

Topological Properties

• Globularity: 0.22272
• Sterimol/B1: 3.2894
• Sterimol/B2: 5.13537
• Sterimol/B3: 5.5019
• Sterimol/B4: 7.50521
• Sterimol/L: 14.2799

Surface and Volume Properties

• Accessible surface: 624.915
• Positive charged surface: 374.775
• Negative charged surface: 250.14
• Volume: 370.875
• Hydrophobic surface: 406.382
• Hydrophilic surface: 218.533

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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