SIAL-ZINC05273791

MMsINC code: MMs03927220

• Type: Neutral
• Formula: C₁₂H₂₃O₁₄P
• SMILES: P(OCC1OC(OC2OC(CO)C(O)C(O)C2O)(CO)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5+,6+,7-,8+,9+,10-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=94.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.276 g/mol
• logS: 1.57991
• SlogP: -6.3488
• Reactive groups: 0

Topological Properties

• Globularity: 0.2625
• Sterimol/B1: 2.47632
• Sterimol/B2: 4.33696
• Sterimol/B3: 4.44658
• Sterimol/B4: 8.89212
• Sterimol/L: 13.7347

Surface and Volume Properties

• Accessible surface: 562.737
• Positive charged surface: 411.453
• Negative charged surface: 151.284
• Volume: 320.25
• Hydrophobic surface: 199.466
• Hydrophilic surface: 363.271

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0