CHEMSTAR-ZINC04018262

MMsINC code: MMs01088560

• Type: Neutral
• Formula: C₂₆H₂₆N₆O₉
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C26H26N6O9/c1-16(27-26(36)41-15-18-5-3-2-4-6-18)24(34)28-22(13-17-7-10-20(33)11-8-17)25(35)30-29-21-12-9-19(31(37)38)14-23(21)32(39)40/h2-12,14,16,22,29,33H,13,15H2,1H3,(H,27,36)(H,28,34)(H,30,35)/t16-,22-/m0/s1

Potential Energy
Epot(MMFF94)=168.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.527 g/mol
• logS: -6.84921
• SlogP: 2.96047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0329235
• Sterimol/B1: 2.2271
• Sterimol/B2: 3.95394
• Sterimol/B3: 4.21195
• Sterimol/B4: 9.37235
• Sterimol/L: 25.3003

Surface and Volume Properties

• Accessible surface: 869.304
• Positive charged surface: 433.593
• Negative charged surface: 435.712
• Volume: 490.5
• Hydrophobic surface: 527.961
• Hydrophilic surface: 341.343

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0