PUBCHEM-ZINC03870798

MMsINC code: MMs03079910

• Type: Neutral
• Formula: C₁₁H₁₇NO₈
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)C=C1C(O)=O
• InChI: InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=81.3468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.256 g/mol
• logS: 0.30278
• SlogP: -3.0666
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827075
• Sterimol/B1: 2.35066
• Sterimol/B2: 3.06267
• Sterimol/B3: 3.12603
• Sterimol/B4: 9.14367
• Sterimol/L: 12.1804

Surface and Volume Properties

• Accessible surface: 485.432
• Positive charged surface: 337.761
• Negative charged surface: 147.671
• Volume: 246.25
• Hydrophobic surface: 201.358
• Hydrophilic surface: 284.074

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