PUBCHEM-ZINC03871871

MMsINC code: MMs03080773

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=16.2298 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: 0.255771
• Sterimol/B1: 2.30047
• Sterimol/B2: 2.83715
• Sterimol/B3: 4.51974
• Sterimol/B4: 5.35933
• Sterimol/L: 12.0195

Surface and Volume Properties

• Accessible surface: 418.252
• Positive charged surface: 258.178
• Negative charged surface: 160.074
• Volume: 208.125
• Hydrophobic surface: 98.3141
• Hydrophilic surface: 319.9379

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