PUBCHEM-ZINC03172382

MMsINC code: MMs03004920

• Type: Neutral
• Formula: C₇H₁₉NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCN(CC)CC
• InChI: InChI=1/C7H19NO7P2/c1-3-8(4-2)6-5-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=-23.0808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.177 g/mol
• logS: 1.08504
• SlogP: -2.4206
• Reactive groups: 0

Topological Properties

• Globularity: 0.124454
• Sterimol/B1: 2.48609
• Sterimol/B2: 3.39993
• Sterimol/B3: 3.82303
• Sterimol/B4: 6.65017
• Sterimol/L: 12.4766

Surface and Volume Properties

• Accessible surface: 462.4
• Positive charged surface: 278.917
• Negative charged surface: 183.483
• Volume: 234.5
• Hydrophobic surface: 174.374
• Hydrophilic surface: 288.026

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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