NCID-ZINC05833315

MMsINC code: MMs02504093

• Type: Neutral
• Formula: C₁₅H₂₆N₃O₈P
• SMILES: P(OCC1OC(N2C=CC(NC2=O)N)CC1)(OCOC(=O)C(C)(C)C)(O)=O
• InChI: InChI=1/C15H26N3O8P/c1-15(2,3)13(19)23-9-25-27(21,22)24-8-10-4-5-12(26-10)18-7-6-11(16)17-14(18)20/h6-7,10-12H,4-5,8-9,16H2,1-3H3,(H,17,20)(H,21,22)/t10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=-55.9615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.36 g/mol
• logS: -0.72415
• SlogP: -0.0746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0537463
• Sterimol/B1: 2.20102
• Sterimol/B2: 4.62071
• Sterimol/B3: 4.82909
• Sterimol/B4: 7.54586
• Sterimol/L: 16.8201

Surface and Volume Properties

• Accessible surface: 691.602
• Positive charged surface: 467.915
• Negative charged surface: 223.687
• Volume: 354.25
• Hydrophobic surface: 358.474
• Hydrophilic surface: 333.128

Pharmacophoric Properties

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