PUBCHEM-ZINC03869534

MMsINC code: MMs03078638

• Type: Neutral
• Formula: C₁₁H₂₂NO₇PS
• SMILES: SCCCCCCC(=O)NC(C(OP(O)(O)=O)C)C(O)=O
• InChI: InChI=1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-39.7039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.337 g/mol
• logS: -1.66211
• SlogP: -0.1363
• Reactive groups: 1

Topological Properties

• Globularity: 0.0275299
• Sterimol/B1: 2.17049
• Sterimol/B2: 2.56261
• Sterimol/B3: 3.43769
• Sterimol/B4: 6.56791
• Sterimol/L: 20.7023

Surface and Volume Properties

• Accessible surface: 595.093
• Positive charged surface: 363.929
• Negative charged surface: 231.165
• Volume: 294.375
• Hydrophobic surface: 289.309
• Hydrophilic surface: 305.784

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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