SIAL-ZINC05273877

MMsINC code: MMs03927327

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(=O)NC(C(O)=O)CO
• InChI: InChI=1/C16H23N3O7/c1-8(21)13(17)15(24)18-11(6-9-2-4-10(22)5-3-9)14(23)19-12(7-20)16(25)26/h2-5,8,11-13,20-22H,6-7,17H2,1H3,(H,18,24)(H,19,23)(H,25,26)/t8-,11+,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=99.2904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.374 g/mol
• logS: -1.01243
• SlogP: -2.31073
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903661
• Sterimol/B1: 3.01545
• Sterimol/B2: 3.11954
• Sterimol/B3: 4.07973
• Sterimol/B4: 9.10508
• Sterimol/L: 15.5187

Surface and Volume Properties

• Accessible surface: 614.001
• Positive charged surface: 409.448
• Negative charged surface: 204.553
• Volume: 331.625
• Hydrophobic surface: 287.053
• Hydrophilic surface: 326.948

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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