AURORAFEINCHEMIE-ZINC04000310

MMsINC code: MMs00460558

• Type: Ionized
• Formula: C₁₈H₂₁ClN₃O₄-
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(C)C)C(=O)[O-])C
• InChI: InChI=1/C18H22ClN3O4/c1-9(2)15(18(25)26)21-16(23)10(3)20-17(24)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t10-,15-/m0/s1

Potential Energy
Epot(MMFF94)=48.1575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.836 g/mol
• logS: -4.08895
• SlogP: 1.1999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458167
• Sterimol/B1: 3.08463
• Sterimol/B2: 4.05319
• Sterimol/B3: 4.08498
• Sterimol/B4: 6.73
• Sterimol/L: 17.9787

Surface and Volume Properties

• Accessible surface: 639.508
• Positive charged surface: 338.212
• Negative charged surface: 295.76
• Volume: 347.25
• Hydrophobic surface: 449.869
• Hydrophilic surface: 189.639

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