AURORAFEINCHEMIE-ZINC04000430

MMsINC code: MMs00460634

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₄
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H24ClN3O4/c1-10(2)7-14(19(26)27)22-17(24)11(3)21-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=57.2741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.871 g/mol
• logS: -4.65717
• SlogP: 2.9247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911511
• Sterimol/B1: 2.8726
• Sterimol/B2: 3.48646
• Sterimol/B3: 5.80385
• Sterimol/B4: 6.8609
• Sterimol/L: 18.6621

Surface and Volume Properties

• Accessible surface: 671.69
• Positive charged surface: 383.472
• Negative charged surface: 283.669
• Volume: 365.25
• Hydrophobic surface: 464.513
• Hydrophilic surface: 207.177

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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