IBS-ZINC03882070

MMsINC code: MMs01871630

• Type: Neutral
• Formula: C₅H₁₂O₁₂P₂
• SMILES: P(OC1(OC(COP(O)(O)=O)C(O)C1O)O)(O)(O)=O
• InChI: InChI=1/C5H12O12P2/c6-3-2(1-15-18(9,10)11)16-5(8,4(3)7)17-19(12,13)14/h2-4,6-8H,1H2,(H2,9,10,11)(H2,12,13,14)/t2-,3-,4+,5+/m1/s1

Potential Energy
Epot(MMFF94)=-114.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.087 g/mol
• logS: 1.4436
• SlogP: -5.1687
• Reactive groups: 0

Topological Properties

• Globularity: 0.166976
• Sterimol/B1: 3.52172
• Sterimol/B2: 3.57298
• Sterimol/B3: 3.71895
• Sterimol/B4: 6.05054
• Sterimol/L: 11.6007

Surface and Volume Properties

• Accessible surface: 479.537
• Positive charged surface: 259.246
• Negative charged surface: 220.29
• Volume: 217.25
• Hydrophobic surface: 64.9276
• Hydrophilic surface: 414.6094

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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