PUBCHEM-ZINC05359392

MMsINC code: MMs03248069

• Type: Neutral
• Formula: C₄H₁₂O₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)C(C)C
• InChI: InChI=1/C4H12O7P2/c1-3(2)4(5,12(6,7)8)13(9,10)11/h3,5H,1-2H3,(H2,6,7,8)(H2,9,10,11)

Potential Energy
Epot(MMFF94)=-30.7947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.081 g/mol
• logS: 1.10837
• SlogP: -2.4965
• Reactive groups: 0

Topological Properties

• Globularity: 0.33377
• Sterimol/B1: 2.92525
• Sterimol/B2: 3.07923
• Sterimol/B3: 4.09501
• Sterimol/B4: 6.27339
• Sterimol/L: 9.65728

Surface and Volume Properties

• Accessible surface: 354.85
• Positive charged surface: 203.808
• Negative charged surface: 151.042
• Volume: 170.25
• Hydrophobic surface: 81.812
• Hydrophilic surface: 273.038

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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