NCID-ZINC05886136

MMsINC code: MMs02509888

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC=1NC(=O)NC(=O)C=1
• InChI: InChI=1/C18H23N3O11/c1-7(22)28-6-11-14(29-8(2)23)15(30-9(3)24)16(31-10(4)25)17(32-11)19-12-5-13(26)21-18(27)20-12/h5,11,14-17H,6H2,1-4H3,(H3,19,20,21,26,27)/t11-,14+,15+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=29.5673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.392 g/mol
• logS: -2.36908
• SlogP: -1.6601
• Reactive groups: 0

Topological Properties

• Globularity: 0.304336
• Sterimol/B1: 2.56369
• Sterimol/B2: 4.50615
• Sterimol/B3: 5.49378
• Sterimol/B4: 10.4606
• Sterimol/L: 14.4567

Surface and Volume Properties

• Accessible surface: 716.788
• Positive charged surface: 421.874
• Negative charged surface: 294.914
• Volume: 381.125
• Hydrophobic surface: 419.588
• Hydrophilic surface: 297.2

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0