PUBCHEM-ZINC06491509

MMsINC code: MMs03765129

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-28.5105 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: 0.143103
• Sterimol/B1: 2.31315
• Sterimol/B2: 2.99198
• Sterimol/B3: 4.46356
• Sterimol/B4: 8.78547
• Sterimol/L: 13.8896

Surface and Volume Properties

• Accessible surface: 504.417
• Positive charged surface: 287.845
• Negative charged surface: 216.572
• Volume: 250.625
• Hydrophobic surface: 126.489
• Hydrophilic surface: 377.928

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