NCID-ZINC05706762

MMsINC code: MMs02487502

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(O)=O)CO
• InChI: InChI=1/C17H24N2O6/c1-3-11(2)14(15(21)18-13(9-20)16(22)23)19-17(24)25-10-12-7-5-4-6-8-12/h4-8,11,13-14,20H,3,9-10H2,1-2H3,(H,18,21)(H,19,24)(H,22,23)/t11-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=61.4427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.387 g/mol
• logS: -2.81967
• SlogP: 1.1556
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842483
• Sterimol/B1: 1.99771
• Sterimol/B2: 2.394
• Sterimol/B3: 5.70018
• Sterimol/B4: 7.8007
• Sterimol/L: 18.6186

Surface and Volume Properties

• Accessible surface: 634.068
• Positive charged surface: 410.686
• Negative charged surface: 223.382
• Volume: 333.875
• Hydrophobic surface: 398.233
• Hydrophilic surface: 235.835

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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