PUBCHEM-ZINC03874465

MMsINC code: MMs03082385

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=17.427 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: 0.0575724
• Sterimol/B1: 3.0384
• Sterimol/B2: 3.61415
• Sterimol/B3: 4.28127
• Sterimol/B4: 4.88102
• Sterimol/L: 19.3598

Surface and Volume Properties

• Accessible surface: 564.985
• Positive charged surface: 359.406
• Negative charged surface: 205.579
• Volume: 285.625
• Hydrophobic surface: 184.548
• Hydrophilic surface: 380.437

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