NCID-ZINC05766767

MMsINC code: MMs02496991

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₇
• SMILES: O1C(C(O)CO)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H14N2O7/c13-3-4(14)8-6(16)7(17)9(19-8)12-2-1-5(15)11-10(12)18/h1-2,4,6-9,13-14,16-17H,3H2,(H,11,15,18)/t4-,6+,7+,8+,9+/m1/s1

Potential Energy
Epot(MMFF94)=62.8637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.229 g/mol
• logS: 0.33089
• SlogP: -3.1482
• Reactive groups: 0

Topological Properties

• Globularity: 0.109033
• Sterimol/B1: 2.50256
• Sterimol/B2: 3.13842
• Sterimol/B3: 3.73804
• Sterimol/B4: 7.17578
• Sterimol/L: 13.1204

Surface and Volume Properties

• Accessible surface: 440.98
• Positive charged surface: 297.84
• Negative charged surface: 143.14
• Volume: 222.25
• Hydrophobic surface: 169.49
• Hydrophilic surface: 271.49

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1