NCID-ZINC05699958

MMsINC code: MMs02486461

• Type: Neutral
• Formula: C₂₅H₃₃N₅O₉
• SMILES: O1C(C)C(N(C)C)C(O)C(O)C1OC1CCC(OC1C)N1C=CC(=NC1=O)NC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C25H33N5O9/c1-13-17(39-24-22(32)21(31)20(28(3)4)14(2)38-24)9-10-19(37-13)29-12-11-18(27-25(29)34)26-23(33)15-5-7-16(8-6-15)30(35)36/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,26,27,33,34)/t13-,14-,17+,19+,20+,21+,22+,24+/m0/s1

Potential Energy
Epot(MMFF94)=243.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.565 g/mol
• logS: -4.3851
• SlogP: 0.9794
• Reactive groups: 0

Topological Properties

• Globularity: 0.110511
• Sterimol/B1: 2.03183
• Sterimol/B2: 3.3104
• Sterimol/B3: 7.01242
• Sterimol/B4: 8.9759
• Sterimol/L: 20.5469

Surface and Volume Properties

• Accessible surface: 801.531
• Positive charged surface: 522.449
• Negative charged surface: 279.082
• Volume: 480.25
• Hydrophobic surface: 526.796
• Hydrophilic surface: 274.735

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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