PUBCHEM-ZINC05725081

MMsINC code: MMs03360206

• Type: Neutral
• Formula: C₁₂H₂₃NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C12H23NO8/c14-6-7(15)9(18)10(19)11(20)12(21)13-5-3-1-2-4-8(16)17/h7,9-11,14-15,18-20H,1-6H2,(H,13,21)(H,16,17)/t7-,9-,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=72.2661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.315 g/mol
• logS: 0.76652
• SlogP: -2.8165
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290485
• Sterimol/B1: 2.96878
• Sterimol/B2: 3.51615
• Sterimol/B3: 4.0885
• Sterimol/B4: 4.75803
• Sterimol/L: 19.3699

Surface and Volume Properties

• Accessible surface: 566.813
• Positive charged surface: 398.419
• Negative charged surface: 168.394
• Volume: 278.875
• Hydrophobic surface: 248.555
• Hydrophilic surface: 318.258

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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