PUBCHEM-ZINC01529166

MMsINC code: MMs02812834

• Type: Neutral
• Formula: C₆H₁₁O₉P
• 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)/t3-,5-/m1/s1

Potential Energy
Epot(MMFF94)=-26.18 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.119 g/mol
• logS: 1.02039
• SlogP: -3.2089
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615073
• Sterimol/B1: 2.55889
• Sterimol/B2: 3.25053
• Sterimol/B3: 3.60847
• Sterimol/B4: 3.82357
• Sterimol/L: 15.5193

Surface and Volume Properties

• Accessible surface: 435.768
• Positive charged surface: 239.145
• Negative charged surface: 196.623
• Volume: 191.125
• Hydrophobic surface: 80.2099
• Hydrophilic surface: 355.5581

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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: 1