PUBCHEM-ZINC05434456

MMsINC code: MMs03268942

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: O1C(C(O)CCO)C(NC(=O)C)C(O)CC1(O)C(O)=O
• InChI: InChI=1/C11H19NO8/c1-5(14)12-8-7(16)4-11(19,10(17)18)20-9(8)6(15)2-3-13/h6-9,13,15-16,19H,2-4H2,1H3,(H,12,14)(H,17,18)/t6-,7+,8-,9+,11+/m1/s1

Potential Energy
Epot(MMFF94)=64.9722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.29287
• SlogP: -2.8426
• Reactive groups: 0

Topological Properties

• Globularity: 0.1359
• Sterimol/B1: 2.07612
• Sterimol/B2: 3.29469
• Sterimol/B3: 3.54853
• Sterimol/B4: 11.0209
• Sterimol/L: 12.8029

Surface and Volume Properties

• Accessible surface: 497.748
• Positive charged surface: 345.836
• Negative charged surface: 151.913
• Volume: 252.875
• Hydrophobic surface: 214.609
• Hydrophilic surface: 283.139

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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