PUBCHEM-ZINC05851484

MMsINC code: MMs03416995

• Type: Ionized
• Formula: C₇H₈O₈P-3
• SMILES: P(OC1CC(=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/h1,4-6,8-9H,2H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=22.1682 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: 0.185511
• Sterimol/B1: 3.31482
• Sterimol/B2: 3.52915
• Sterimol/B3: 3.61195
• Sterimol/B4: 5.40276
• Sterimol/L: 12.1457

Surface and Volume Properties

• Accessible surface: 387.098
• Positive charged surface: 149.956
• Negative charged surface: 237.142
• Volume: 182
• Hydrophobic surface: 81.1776
• Hydrophilic surface: 305.9204

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