PUBCHEM-ZINC06391523

MMsINC code: MMs03703075

• Type: Neutral
• Formula: C₁₃H₁₇N₂O₆P
• SMILES: P(OCC1OC(n2c3c(nc2)c(ccc3)C)CC1O)(O)(O)=O
• InChI: InChI=1/C13H17N2O6P/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(16)11(21-12)6-20-22(17,18)19/h2-4,7,10-12,16H,5-6H2,1H3,(H2,17,18,19)/t10-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=-17.2828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.261 g/mol
• logS: -1.61554
• SlogP: 0.12772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672779
• Sterimol/B1: 2.75707
• Sterimol/B2: 2.87667
• Sterimol/B3: 4.6097
• Sterimol/B4: 6.80316
• Sterimol/L: 16.1242

Surface and Volume Properties

• Accessible surface: 552.986
• Positive charged surface: 343.84
• Negative charged surface: 209.146
• Volume: 274.875
• Hydrophobic surface: 321.229
• Hydrophilic surface: 231.757

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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