PUBCHEM-ZINC02384253

MMsINC code: MMs02886352

• Type: Neutral
• Formula: C₁₂H₁₉O₁₀P
• SMILES: P(O)(=O)(CC(CCC(O)=O)C(O)=O)CC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=-4.0983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.248 g/mol
• logS: 1.32466
• SlogP: -0.6822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0409907
• Sterimol/B1: 2.85332
• Sterimol/B2: 3.72092
• Sterimol/B3: 4.38478
• Sterimol/B4: 5.47225
• Sterimol/L: 17.7274

Surface and Volume Properties

• Accessible surface: 567.594
• Positive charged surface: 341.424
• Negative charged surface: 226.17
• Volume: 286.125
• Hydrophobic surface: 169.721
• Hydrophilic surface: 397.873

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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: 0