SIAL-ZINC05273967

MMsINC code: MMs03927412

• Type: Neutral
• Formula: C₆H₁₅O₁₂P₃
• SMILES: P(OC1CC(OP(O)(O)=O)CC(OP(O)(O)=O)C1)(O)(O)=O
• InChI: InChI=1/C6H15O12P3/c7-19(8,9)16-4-1-5(17-20(10,11)12)3-6(2-4)18-21(13,14)15/h4-6H,1-3H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)/t4-,5-,6-

Potential Energy
Epot(MMFF94)=-200.77 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.096 g/mol
• logS: 0.90019
• SlogP: -3.6066
• Reactive groups: 0

Topological Properties

• Globularity: 0.181823
• Sterimol/B1: 2.49888
• Sterimol/B2: 5.19314
• Sterimol/B3: 5.40212
• Sterimol/B4: 5.50189
• Sterimol/L: 13.2152

Surface and Volume Properties

• Accessible surface: 531.554
• Positive charged surface: 265.624
• Negative charged surface: 265.93
• Volume: 251.125
• Hydrophobic surface: 107.479
• Hydrophilic surface: 424.075

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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