PUBCHEM-ZINC01850483

MMsINC code: MMs02825555

• Type: Ionized
• Formula: C₇H₈O₉P-3
• SMILES: P(O)(O)(=O)C(CCC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/p-3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=-50.8331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.106 g/mol
• logS: 0.3445
• SlogP: -5.7473
• Reactive groups: 0

Topological Properties

• Globularity: 0.364777
• Sterimol/B1: 3.67947
• Sterimol/B2: 4.22263
• Sterimol/B3: 4.61087
• Sterimol/B4: 4.84531
• Sterimol/L: 10.8336

Surface and Volume Properties

• Accessible surface: 387.962
• Positive charged surface: 142.959
• Negative charged surface: 245.003
• Volume: 187.75
• Hydrophobic surface: 58.4399
• Hydrophilic surface: 329.5221

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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