PUBCHEM-ZINC03871872

MMsINC code: MMs03080775

• Type: Neutral
• Formula: C₈H₁₅O₈P
• SMILES: P(O)(O)(=O)CC1CC(O)(CC(O)C1O)C(O)=O
• InChI: InChI=1/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1

Potential Energy
Epot(MMFF94)=0.157905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.174 g/mol
• logS: 1.06205
• SlogP: -2.9586
• Reactive groups: 0

Topological Properties

• Globularity: 0.143325
• Sterimol/B1: 2.73101
• Sterimol/B2: 4.11044
• Sterimol/B3: 4.18988
• Sterimol/B4: 5.8015
• Sterimol/L: 11.4104

Surface and Volume Properties

• Accessible surface: 429.71
• Positive charged surface: 266.637
• Negative charged surface: 163.073
• Volume: 209
• Hydrophobic surface: 98.4455
• Hydrophilic surface: 331.2645

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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