PUBCHEM-ZINC05964838

MMsINC code: MMs03465221

• Type: Neutral
• Formula: C₁₆H₃₂O₅P₂
• SMILES: P(O)(=O)(C(P(O)(O)=O)(CC)CC)CC\C=C(\CCC=C(C)C)/C
• InChI: InChI=1/C16H32O5P2/c1-6-16(7-2,23(19,20)21)22(17,18)13-9-12-15(5)11-8-10-14(3)4/h10,12H,6-9,11,13H2,1-5H3,(H,17,18)(H2,19,20,21)/b15-12+

Potential Energy
Epot(MMFF94)=34.2179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.375 g/mol
• logS: -2.6623
• SlogP: 2.8932
• Reactive groups: 0

Topological Properties

• Globularity: 0.107143
• Sterimol/B1: 2.28433
• Sterimol/B2: 4.04792
• Sterimol/B3: 5.89086
• Sterimol/B4: 6.95012
• Sterimol/L: 17.3221

Surface and Volume Properties

• Accessible surface: 627.997
• Positive charged surface: 403.2
• Negative charged surface: 224.797
• Volume: 355.75
• Hydrophobic surface: 430.47
• Hydrophilic surface: 197.527

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1