BACHEM-ZINC02556707

MMsINC code: MMs00483754

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(O)=O)CO
• InChI: InChI=1/C17H24N2O6/c1-11(2)8-13(16(22)23)18-15(21)14(9-20)19-17(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,22,23)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=53.4193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.387 g/mol
• logS: -3.13312
• SlogP: 1.1556
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696009
• Sterimol/B1: 2.57803
• Sterimol/B2: 3.12513
• Sterimol/B3: 5.61625
• Sterimol/B4: 7.05729
• Sterimol/L: 18.7395

Surface and Volume Properties

• Accessible surface: 647.858
• Positive charged surface: 420.692
• Negative charged surface: 227.166
• Volume: 334.25
• Hydrophobic surface: 398.886
• Hydrophilic surface: 248.972

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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