NCID-ZINC04721696

MMsINC code: MMs02397182

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₇
• SMILES: OC(C(O)C(=O)C(O)C(=O)NNc1ccccc1)C(O)CO
• InChI: InChI=1/C13H18N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-10,12,14,16-19,21H,6H2,(H,15,22)/t8-,9-,10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=125.166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.294 g/mol
• logS: -0.60291
• SlogP: -2.8653
• Reactive groups: 0

Topological Properties

• Globularity: 0.084058
• Sterimol/B1: 2.58052
• Sterimol/B2: 3.31869
• Sterimol/B3: 3.8316
• Sterimol/B4: 8.39658
• Sterimol/L: 14.3954

Surface and Volume Properties

• Accessible surface: 529.891
• Positive charged surface: 297.732
• Negative charged surface: 232.159
• Volume: 274.25
• Hydrophobic surface: 250.713
• Hydrophilic surface: 279.178

Pharmacophoric Properties

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