PUBCHEM-ZINC03794607

MMsINC code: MMs03076374

• Type: Neutral
• Formula: C₁₁H₁₂N₂O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C#C)C(=O)NC1=O
• InChI: InChI=1/C11H12N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h1,3,6-8,10,14-16H,4H2,(H,12,17,18)/t6-,7-,8+,10-/m1/s1

Potential Energy
Epot(MMFF94)=72.6503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.225 g/mol
• logS: -0.79989
• SlogP: -2.50569
• Reactive groups: 0

Topological Properties

• Globularity: 0.129211
• Sterimol/B1: 2.8917
• Sterimol/B2: 2.98266
• Sterimol/B3: 4.96495
• Sterimol/B4: 5.37275
• Sterimol/L: 13.9414

Surface and Volume Properties

• Accessible surface: 461.611
• Positive charged surface: 275.832
• Negative charged surface: 185.779
• Volume: 225.25
• Hydrophobic surface: 221.149
• Hydrophilic surface: 240.462

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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