PUBCHEM-ZINC05892588

MMsINC code: MMs03432430

• Type: Neutral
• Formula: C₁₃H₁₇N₂O₇P
• SMILES: P(OCC1OC(n2c3c(nc2)cc(cc3)C)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=14.8525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.26 g/mol
• logS: -1.52468
• SlogP: -0.90148
• Reactive groups: 0

Topological Properties

• Globularity: 0.061825
• Sterimol/B1: 3.20264
• Sterimol/B2: 3.68878
• Sterimol/B3: 3.83763
• Sterimol/B4: 5.7273
• Sterimol/L: 16.6335

Surface and Volume Properties

• Accessible surface: 561.451
• Positive charged surface: 344.89
• Negative charged surface: 216.561
• Volume: 283.5
• Hydrophobic surface: 294.752
• Hydrophilic surface: 266.699

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1