IBS-ZINC02094895

MMsINC code: MMs01783298

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₉P+
• SMILES: P(OCC1OC([n+]2c[nH]c(C(OCC)=O)c2N)C2OC(OC12)(C)C)(O)(O)=O
• InChI: InChI=1/C14H22N3O9P/c1-4-22-13(18)8-11(15)17(6-16-8)12-10-9(25-14(2,3)26-10)7(24-12)5-23-27(19,20)21/h6-7,9-10,12H,4-5H2,1-3H3,(H4,15,18,19,20,21)/p+1/t7-,9+,10+,12+/m0/s1

Potential Energy
Epot(MMFF94)=-12.7058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.324 g/mol
• logS: -1.65447
• SlogP: -1.3868
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610298
• Sterimol/B1: 3.2884
• Sterimol/B2: 4.04384
• Sterimol/B3: 5.35287
• Sterimol/B4: 7.66625
• Sterimol/L: 17.9809

Surface and Volume Properties

• Accessible surface: 654.107
• Positive charged surface: 456.408
• Negative charged surface: 197.699
• Volume: 339.625
• Hydrophobic surface: 284.238
• Hydrophilic surface: 369.869

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1