NCID-ZINC05700141

MMsINC code: MMs02486592

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H14N2O7/c13-3-4-6(15)7(16)8(17)9(19-4)12-2-1-5(14)11-10(12)18/h1-2,4,6-9,13,15-17H,3H2,(H,11,14,18)/t4-,6+,7+,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=84.1087 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: 0.20788
• Sterimol/B1: 2.99831
• Sterimol/B2: 3.4666
• Sterimol/B3: 4.3593
• Sterimol/B4: 6.38732
• Sterimol/L: 11.2854

Surface and Volume Properties

• Accessible surface: 423.648
• Positive charged surface: 286.674
• Negative charged surface: 136.975
• Volume: 219.25
• Hydrophobic surface: 157.752
• Hydrophilic surface: 265.896

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