AURORAFEINCHEMIE-ZINC04000430

MMsINC code: MMs00460635

• Type: Ionized
• Formula: C₁₉H₂₃ClN₃O₄-
• 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)/p-1/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=47.032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.863 g/mol
• logS: -4.91762
• SlogP: 1.59
• Reactive groups: 0

Topological Properties

• Globularity: 0.062746
• Sterimol/B1: 2.38832
• Sterimol/B2: 3.53387
• Sterimol/B3: 5.29825
• Sterimol/B4: 7.7403
• Sterimol/L: 17.8275

Surface and Volume Properties

• Accessible surface: 674.43
• Positive charged surface: 368.594
• Negative charged surface: 300.073
• Volume: 368.125
• Hydrophobic surface: 479.67
• Hydrophilic surface: 194.76

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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