PUBCHEM-ZINC06352333

MMsINC code: MMs03681919

• Type: Neutral
• Formula: C₁₁H₂₄NO₇PS
• SMILES: SCCCCCCC(O)NC(C(OP(O)(O)=O)C)C(O)=O
• InChI: InChI=1/C11H24NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8-10,12-13,21H,2-7H2,1H3,(H,14,15)(H2,16,17,18)/t8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=-56.5597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.353 g/mol
• logS: -1.25452
• SlogP: -0.3445
• Reactive groups: 1

Topological Properties

• Globularity: 0.0551007
• Sterimol/B1: 2.23634
• Sterimol/B2: 3.25241
• Sterimol/B3: 4.50573
• Sterimol/B4: 6.35671
• Sterimol/L: 19.5284

Surface and Volume Properties

• Accessible surface: 601.304
• Positive charged surface: 391.145
• Negative charged surface: 210.159
• Volume: 301.5
• Hydrophobic surface: 286.459
• Hydrophilic surface: 314.845

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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