PUBCHEM-ZINC01529965

MMsINC code: MMs02813179

• Type: Ionized
• Formula: C₆H₈O₉P-3
• SMILES: P(OCC(=O)C(O)C(O)CC(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6-/m1/s1

Potential Energy
Epot(MMFF94)=2.06307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 255.095 g/mol
• logS: 0.6169
• SlogP: -5.8076
• Reactive groups: 1

Topological Properties

• Globularity: 0.0699224
• Sterimol/B1: 2.60233
• Sterimol/B2: 3.53228
• Sterimol/B3: 3.73853
• Sterimol/B4: 3.93028
• Sterimol/L: 14.2494

Surface and Volume Properties

• Accessible surface: 401
• Positive charged surface: 151.972
• Negative charged surface: 249.028
• Volume: 179.875
• Hydrophobic surface: 85.128
• Hydrophilic surface: 315.872

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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