PUBCHEM-ZINC01529168

MMsINC code: MMs02812839

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

Potential Energy
Epot(MMFF94)=15.7809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 255.095 g/mol
• logS: 0.6169
• SlogP: -5.8076
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549912
• Sterimol/B1: 2.63929
• Sterimol/B2: 3.23604
• Sterimol/B3: 3.38877
• Sterimol/B4: 3.97361
• Sterimol/L: 14.2993

Surface and Volume Properties

• Accessible surface: 397.09
• Positive charged surface: 154.533
• Negative charged surface: 242.558
• Volume: 177.125
• Hydrophobic surface: 95.1103
• Hydrophilic surface: 301.9797

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