PUBCHEM-ZINC03870237

MMsINC code: MMs03079386

• Type: Ionized
• Formula: C₇H₈O₈P-3
• SMILES: P(OC1C=C(CC(O)C1O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=7.17805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.107 g/mol
• logS: 0.284
• SlogP: -5.0681
• Reactive groups: 0

Topological Properties

• Globularity: 0.180174
• Sterimol/B1: 2.772
• Sterimol/B2: 3.28504
• Sterimol/B3: 3.83811
• Sterimol/B4: 5.23863
• Sterimol/L: 11.6893

Surface and Volume Properties

• Accessible surface: 377.737
• Positive charged surface: 146.468
• Negative charged surface: 231.268
• Volume: 178.5
• Hydrophobic surface: 90.8948
• Hydrophilic surface: 286.8422

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 5
• 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