PUBCHEM-ZINC06486929

MMsINC code: MMs03761750

• Type: Ionized
• Formula: C₁₀H₁₁O₁₀P-4
• 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)/p-4/t4-,6+,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=53.0689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.162 g/mol
• logS: -0.64468
• SlogP: -5.9054
• Reactive groups: 0

Topological Properties

• Globularity: 0.125603
• Sterimol/B1: 2.92906
• Sterimol/B2: 4.4963
• Sterimol/B3: 4.91754
• Sterimol/B4: 5.88267
• Sterimol/L: 12.9284

Surface and Volume Properties

• Accessible surface: 479.362
• Positive charged surface: 178.02
• Negative charged surface: 301.342
• Volume: 237.625
• Hydrophobic surface: 121.908
• Hydrophilic surface: 357.454

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 7
• 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: 0