PUBCHEM-ZINC05725083

MMsINC code: MMs03360210

• 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)=65.4209 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: 0.0353763
• Sterimol/B1: 3.41443
• Sterimol/B2: 3.67098
• Sterimol/B3: 4.22201
• Sterimol/B4: 5.03118
• Sterimol/L: 19.0065

Surface and Volume Properties

• Accessible surface: 566.996
• Positive charged surface: 399.734
• Negative charged surface: 167.262
• Volume: 279.625
• Hydrophobic surface: 243.204
• Hydrophilic surface: 323.792

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