SIAL-ZINC05273794

MMsINC code: MMs03927226

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=94.384 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: 0.231533
• Sterimol/B1: 2.53569
• Sterimol/B2: 4.05729
• Sterimol/B3: 4.99897
• Sterimol/B4: 7.25246
• Sterimol/L: 15.0639

Surface and Volume Properties

• Accessible surface: 585.273
• Positive charged surface: 429.881
• Negative charged surface: 155.392
• Volume: 320
• Hydrophobic surface: 199.645
• Hydrophilic surface: 385.628

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