NCID-ZINC04403166

MMsINC code: MMs02384607

• Type: Neutral
• Formula: C₁₅H₂₄N₂O₉
• SMILES: OC(C(O)C(O)C(O)C(=O)NNc1ccccc1)C(O)C(O)C(O)CO
• InChI: InChI=1/C15H24N2O9/c18-6-8(19)9(20)10(21)11(22)12(23)13(24)14(25)15(26)17-16-7-4-2-1-3-5-7/h1-5,8-14,16,18-25H,6H2,(H,17,26)/t8-,9-,10-,11-,12-,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=184.147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.362 g/mol
• logS: 0.33606
• SlogP: -4.3517
• Reactive groups: 0

Topological Properties

• Globularity: 0.027622
• Sterimol/B1: 2.3845
• Sterimol/B2: 2.991
• Sterimol/B3: 3.32522
• Sterimol/B4: 7.7676
• Sterimol/L: 19.7363

Surface and Volume Properties

• Accessible surface: 604.496
• Positive charged surface: 381.63
• Negative charged surface: 222.866
• Volume: 329.625
• Hydrophobic surface: 306.596
• Hydrophilic surface: 297.9

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0