NCID-ZINC01703370

MMsINC code: MMs02332424

• Type: Neutral
• Formula: C₁₁H₁₉NO₉
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(O)=O
• InChI: InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m1/s1

Potential Energy
Epot(MMFF94)=96.4568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.271 g/mol
• logS: 0.69718
• SlogP: -3.8718
• Reactive groups: 0

Topological Properties

• Globularity: 0.200212
• Sterimol/B1: 2.17816
• Sterimol/B2: 3.25956
• Sterimol/B3: 4.07209
• Sterimol/B4: 9.38995
• Sterimol/L: 12.7836

Surface and Volume Properties

• Accessible surface: 500.424
• Positive charged surface: 344.216
• Negative charged surface: 156.208
• Volume: 254.75
• Hydrophobic surface: 189.577
• Hydrophilic surface: 310.847

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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