PUBCHEM-ZINC02509458

MMsINC code: MMs02890837

• Type: Neutral
• Formula: C₄H₁₂O₄P₂
• SMILES: P(O)(=O)(CCP(O)(=O)C)C
• InChI: InChI=1/C4H12O4P2/c1-9(5,6)3-4-10(2,7)8/h3-4H2,1-2H3,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=-18.6933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.084 g/mol
• logS: 1.56726
• SlogP: -1.3536
• Reactive groups: 0

Topological Properties

• Globularity: 0.102776
• Sterimol/B1: 2.6224
• Sterimol/B2: 2.80377
• Sterimol/B3: 3.30471
• Sterimol/B4: 3.87439
• Sterimol/L: 11.9528

Surface and Volume Properties

• Accessible surface: 370.308
• Positive charged surface: 222.246
• Negative charged surface: 148.063
• Volume: 153.25
• Hydrophobic surface: 170.691
• Hydrophilic surface: 199.617

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1