NCID-ZINC04523373

MMsINC code: MMs02389774

• Type: Neutral
• Formula: C₁₁H₁₉NO₉
• SMILES: OC(C(NC(=O)C)C(O)CC(=O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=108.586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.271 g/mol
• logS: 1.03312
• SlogP: -4.0292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0634239
• Sterimol/B1: 1.99678
• Sterimol/B2: 3.10399
• Sterimol/B3: 3.26782
• Sterimol/B4: 7.46054
• Sterimol/L: 16.6296

Surface and Volume Properties

• Accessible surface: 509.282
• Positive charged surface: 325.827
• Negative charged surface: 183.455
• Volume: 259.375
• Hydrophobic surface: 179.61
• Hydrophilic surface: 329.672

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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