IBS-ZINC02124072

MMsINC code: MMs01790901

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C16H20N2O7/c1-9(19)17-13(8-10-2-4-11(20)5-3-10)15(23)18-12(16(24)25)6-7-14(21)22/h2-5,12-13,20H,6-8H2,1H3,(H,17,19)(H,18,23)(H,21,22)(H,24,25)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=71.332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.343 g/mol
• logS: -1.48583
• SlogP: -0.12643
• Reactive groups: 0

Topological Properties

• Globularity: 0.13456
• Sterimol/B1: 2.41484
• Sterimol/B2: 2.75838
• Sterimol/B3: 6.33202
• Sterimol/B4: 8.73446
• Sterimol/L: 15.7053

Surface and Volume Properties

• Accessible surface: 601.651
• Positive charged surface: 367.166
• Negative charged surface: 234.485
• Volume: 315.375
• Hydrophobic surface: 306.825
• Hydrophilic surface: 294.826

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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