PUBCHEM-ZINC06494219

MMsINC code: MMs03767097

• Type: Neutral
• Formula: C₁₆H₂₆NO₉P
• SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OC(C(NC)C)c1ccccc1)(O)=O
• InChI: InChI=1/C16H26NO9P/c1-8(17-2)15(9-6-4-3-5-7-9)25-27(23,24)26-16-13(21)11(19)10(18)12(20)14(16)22/h3-8,10-22H,1-2H3,(H,23,24)/t8-,10-,11-,12+,13+,14+,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=61.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.356 g/mol
• logS: -0.51895
• SlogP: -2.3188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778651
• Sterimol/B1: 2.35379
• Sterimol/B2: 3.29004
• Sterimol/B3: 4.57866
• Sterimol/B4: 8.4373
• Sterimol/L: 15.8734

Surface and Volume Properties

• Accessible surface: 637.728
• Positive charged surface: 435.988
• Negative charged surface: 201.74
• Volume: 353.875
• Hydrophobic surface: 364.801
• Hydrophilic surface: 272.927

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0