IBS-ZINC06759616

MMsINC code: MMs01969910

• Type: Neutral
• Formula: C₁₇H₂₄ClN₃O₄
• SMILES: Clc1ccc(cc1)C(CC(=O)NCC(O)=O)CNC(=O)C(N)C(C)C
• InChI: InChI=1/C17H24ClN3O4/c1-10(2)16(19)17(25)21-8-12(7-14(22)20-9-15(23)24)11-3-5-13(18)6-4-11/h3-6,10,12,16H,7-9,19H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)/t12-,16+/m0/s1

Potential Energy
Epot(MMFF94)=69.6435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.849 g/mol
• logS: -2.67377
• SlogP: 1.114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848894
• Sterimol/B1: 2.15533
• Sterimol/B2: 3.60923
• Sterimol/B3: 3.95416
• Sterimol/B4: 9.7978
• Sterimol/L: 18.0832

Surface and Volume Properties

• Accessible surface: 647.703
• Positive charged surface: 391.667
• Negative charged surface: 256.036
• Volume: 341.875
• Hydrophobic surface: 395.926
• Hydrophilic surface: 251.777

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