PUBCHEM-ZINC04095612

MMsINC code: MMs03089444

• Type: Neutral
• Formula: C₁₀H₁₃O₁₀P
• SMILES: P(OC1C=C(CC(OC(C(O)=O)=C)C1O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=-21.222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.178 g/mol
• logS: -0.09353
• SlogP: -1.8468
• Reactive groups: 1

Topological Properties

• Globularity: 0.168261
• Sterimol/B1: 2.58009
• Sterimol/B2: 4.1432
• Sterimol/B3: 5.09839
• Sterimol/B4: 6.89441
• Sterimol/L: 13.5138

Surface and Volume Properties

• Accessible surface: 503.639
• Positive charged surface: 270.806
• Negative charged surface: 232.833
• Volume: 244.375
• Hydrophobic surface: 96.7232
• Hydrophilic surface: 406.9158

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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