PUBCHEM-ZINC06391517

MMsINC code: MMs03703071

• 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)=-14.8405 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: 0.0590751
• Sterimol/B1: 2.50186
• Sterimol/B2: 2.73581
• Sterimol/B3: 3.94968
• Sterimol/B4: 7.21543
• Sterimol/L: 16.2633

Surface and Volume Properties

• Accessible surface: 556.451
• Positive charged surface: 346.956
• Negative charged surface: 209.495
• Volume: 278.375
• Hydrophobic surface: 324.641
• Hydrophilic surface: 231.81

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