PUBCHEM-ZINC03874464

MMsINC code: MMs03082383

• 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+

Potential Energy
Epot(MMFF94)=9.93182 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: 0.0348849
• Sterimol/B1: 2.84399
• Sterimol/B2: 3.08429
• Sterimol/B3: 3.72256
• Sterimol/B4: 5.42713
• Sterimol/L: 19.1213

Surface and Volume Properties

• Accessible surface: 562.922
• Positive charged surface: 354.408
• Negative charged surface: 208.514
• Volume: 284.625
• Hydrophobic surface: 184.928
• Hydrophilic surface: 377.994

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