NCID-ZINC05758950

MMsINC code: MMs02495108

• Type: Neutral
• Formula: C₁₈H₃₄N₄O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(C)C)C)C1O
• InChI: InChI=1/C18H34N4O8/c1-7(2)5-10(21-15(26)8(3)19)17(28)20-9(4)16(27)22-12-14(25)13(24)11(6-23)30-18(12)29/h7-14,18,23-25,29H,5-6,19H2,1-4H3,(H,20,28)(H,21,26)(H,22,27)/t8-,9-,10-,11+,12-,13-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=138.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.49 g/mol
• logS: -1.3755
• SlogP: -3.7147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744427
• Sterimol/B1: 3.13642
• Sterimol/B2: 3.37212
• Sterimol/B3: 5.14286
• Sterimol/B4: 7.56285
• Sterimol/L: 19.4795

Surface and Volume Properties

• Accessible surface: 728.587
• Positive charged surface: 541.37
• Negative charged surface: 187.217
• Volume: 401.25
• Hydrophobic surface: 350.009
• Hydrophilic surface: 378.578

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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