PUBCHEM-ZINC05973105

MMsINC code: MMs03468611

• Type: Neutral
• Formula: C₁₂H₂₈O₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)C(CCCCCC)CCCC
• InChI: InChI=1/C12H28O7P2/c1-3-5-7-8-10-11(9-6-4-2)12(13,20(14,15)16)21(17,18)19/h11,13H,3-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=-8.36916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.297 g/mol
• logS: -3.01339
• SlogP: 0.6243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924709
• Sterimol/B1: 3.17047
• Sterimol/B2: 3.64849
• Sterimol/B3: 4.20171
• Sterimol/B4: 7.24581
• Sterimol/L: 15.8926

Surface and Volume Properties

• Accessible surface: 563.932
• Positive charged surface: 370.19
• Negative charged surface: 193.741
• Volume: 306.5
• Hydrophobic surface: 307.915
• Hydrophilic surface: 256.017

Pharmacophoric Properties

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