SIAL-ZINC05273793

MMsINC code: MMs03927225

• Type: Ionized
• Formula: C₁₂H₂₀O₁₄P-3
• SMILES: P(OCC1OC(OC2OC(CO)C(O)C(O)C2O)(CO)C([O-])C1O)(=O)([O-])[O-]
• InChI: InChI=1/C12H22O14P/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/h4-11,13-18H,1-3H2,(H2,20,21,22)/q-1/p-2/t4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=85.8847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.252 g/mol
• logS: 1.36535
• SlogP: -7.1746
• Reactive groups: 0

Topological Properties

• Globularity: 0.247824
• Sterimol/B1: 3.84587
• Sterimol/B2: 4.2821
• Sterimol/B3: 4.43326
• Sterimol/B4: 8.2048
• Sterimol/L: 11.7411

Surface and Volume Properties

• Accessible surface: 530.205
• Positive charged surface: 293.554
• Negative charged surface: 236.652
• Volume: 307.75
• Hydrophobic surface: 213.061
• Hydrophilic surface: 317.144

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 4
• 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