PUBCHEM-ZINC06692583

MMsINC code: MMs03840212

• Type: Neutral
• Formula: C₁₁H₁₇NO₈
• SMILES: O1C(C(O)C(O)CO)C(O)C(NC(=O)C)C=C1C(O)=O
• InChI: InChI=1/C11H17NO8/c1-4(14)12-5-2-7(11(18)19)20-10(8(5)16)9(17)6(15)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=64.4474 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: 0.0737568
• Sterimol/B1: 3.01078
• Sterimol/B2: 3.10948
• Sterimol/B3: 3.77345
• Sterimol/B4: 7.1369
• Sterimol/L: 15.5026

Surface and Volume Properties

• Accessible surface: 502.875
• Positive charged surface: 330.369
• Negative charged surface: 172.506
• Volume: 245.625
• Hydrophobic surface: 185.551
• Hydrophilic surface: 317.324

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