SIAL-ZINC04556805

MMsINC code: MMs03922772

• Type: Neutral
• Formula: C₁₂H₂₃O₁₄P
• SMILES: P(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9+,10+,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=75.9378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.276 g/mol
• logS: 1.75514
• SlogP: -6.3504
• Reactive groups: 0

Topological Properties

• Globularity: 0.243045
• Sterimol/B1: 2.54856
• Sterimol/B2: 3.25415
• Sterimol/B3: 5.03382
• Sterimol/B4: 7.17885
• Sterimol/L: 13.9696

Surface and Volume Properties

• Accessible surface: 572.204
• Positive charged surface: 426.422
• Negative charged surface: 145.783
• Volume: 322
• Hydrophobic surface: 191.144
• Hydrophilic surface: 381.06

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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