PUBCHEM-ZINC06486929

MMsINC code: MMs03761749

• Type: Neutral
• Formula: C₁₀H₁₅O₁₀P
• SMILES: P(OC1C=C(CC(OC(C(O)=O)C)C1O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C10H15O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3-4,6-8,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t4-,6+,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=-22.7611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.194 g/mol
• logS: 0.01926
• SlogP: -1.972
• Reactive groups: 0

Topological Properties

• Globularity: 0.135894
• Sterimol/B1: 3.45697
• Sterimol/B2: 4.18645
• Sterimol/B3: 5.02058
• Sterimol/B4: 6.23176
• Sterimol/L: 12.7195

Surface and Volume Properties

• Accessible surface: 509.457
• Positive charged surface: 288.599
• Negative charged surface: 220.858
• Volume: 251
• Hydrophobic surface: 122.517
• Hydrophilic surface: 386.94

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1