NCID-ZINC05957288

MMsINC code: MMs02513758

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₉
• SMILES: O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(OC)=O
• InChI: InChI=1/C23H33N3O9/c1-22(2,3)34-18(27)13-16(25-21(30)35-23(4,5)6)19(28)24-17(20(29)33-7)12-14-8-10-15(11-9-14)26(31)32/h8-11,16-17H,12-13H2,1-7H3,(H,24,28)(H,25,30)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=126.658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.529 g/mol
• logS: -5.29362
• SlogP: 2.42017
• Reactive groups: 1

Topological Properties

• Globularity: 0.305507
• Sterimol/B1: 2.11097
• Sterimol/B2: 6.37923
• Sterimol/B3: 6.91328
• Sterimol/B4: 11.1051
• Sterimol/L: 15.9473

Surface and Volume Properties

• Accessible surface: 812.394
• Positive charged surface: 512.901
• Negative charged surface: 299.493
• Volume: 456
• Hydrophobic surface: 535.365
• Hydrophilic surface: 277.029

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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