PUBCHEM-ZINC03871870

MMsINC code: MMs03080771

• 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)=0.996207 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: 0.166059
• Sterimol/B1: 2.55207
• Sterimol/B2: 2.8511
• Sterimol/B3: 4.00597
• Sterimol/B4: 5.90269
• Sterimol/L: 12.9818

Surface and Volume Properties

• Accessible surface: 430.256
• Positive charged surface: 271.833
• Negative charged surface: 158.422
• Volume: 208.375
• Hydrophobic surface: 103.237
• Hydrophilic surface: 327.019

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