PUBCHEM-ZINC05441604

MMsINC code: MMs03269885

• Type: Neutral
• Formula: C₁₂H₂₃NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)/t6-,7+,8+,9-,10+/m0/s1

Potential Energy
Epot(MMFF94)=98.6075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.315 g/mol
• logS: -0.30567
• SlogP: -2.9622
• Reactive groups: 0

Topological Properties

• Globularity: 0.0982497
• Sterimol/B1: 2.31808
• Sterimol/B2: 2.69121
• Sterimol/B3: 4.06947
• Sterimol/B4: 7.50845
• Sterimol/L: 14.79

Surface and Volume Properties

• Accessible surface: 536.111
• Positive charged surface: 357.849
• Negative charged surface: 178.262
• Volume: 277.375
• Hydrophobic surface: 205.298
• Hydrophilic surface: 330.813

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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