PUBCHEM-ZINC06352326

MMsINC code: MMs03681913

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-52.5137 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: 0.0311398
• Sterimol/B1: 1.969
• Sterimol/B2: 2.91891
• Sterimol/B3: 3.09742
• Sterimol/B4: 6.59917
• Sterimol/L: 20.2588

Surface and Volume Properties

• Accessible surface: 594.986
• Positive charged surface: 375.593
• Negative charged surface: 219.393
• Volume: 300.875
• Hydrophobic surface: 284.044
• Hydrophilic surface: 310.942

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