NCID-ZINC05767776

MMsINC code: MMs02497344

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₁₂
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC=1NC(=O)NC(=O)C=1N=O
• InChI: InChI=1/C18H22N4O12/c1-6(23)30-5-10-12(31-7(2)24)13(32-8(3)25)14(33-9(4)26)17(34-10)19-15-11(22-29)16(27)21-18(28)20-15/h10,12-14,17H,5H2,1-4H3,(H3,19,20,21,27,28)/t10-,12+,13-,14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=71.1842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.39 g/mol
• logS: -2.86205
• SlogP: -1.566
• Reactive groups: 0

Topological Properties

• Globularity: 0.311935
• Sterimol/B1: 2.73117
• Sterimol/B2: 4.89509
• Sterimol/B3: 5.58497
• Sterimol/B4: 9.49646
• Sterimol/L: 13.0765

Surface and Volume Properties

• Accessible surface: 708.625
• Positive charged surface: 409.144
• Negative charged surface: 299.481
• Volume: 393.125
• Hydrophobic surface: 409.855
• Hydrophilic surface: 298.77

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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