PUBCHEM-ZINC03869259

MMsINC code: MMs03078380

• 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)=-20.2298 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: 0.0938189
• Sterimol/B1: 2.097
• Sterimol/B2: 4.43957
• Sterimol/B3: 4.94153
• Sterimol/B4: 6.40568
• Sterimol/L: 14.6957

Surface and Volume Properties

• Accessible surface: 510.896
• Positive charged surface: 276.014
• Negative charged surface: 234.882
• Volume: 243.5
• Hydrophobic surface: 91.2676
• Hydrophilic surface: 419.6284

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