AURORAFEINCHEMIE-ZINC05324873

MMsINC code: MMs00473854

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₄
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)NCCC(O)=O
• InChI: InChI=1/C19H24ClN3O4/c1-4-11(2)17(19(27)21-8-7-16(24)25)22-18(26)15-10-12-9-13(20)5-6-14(12)23(15)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,21,27)(H,22,26)(H,24,25)/t11-,17+/m1/s1

Potential Energy
Epot(MMFF94)=40.4652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.871 g/mol
• logS: -3.89843
• SlogP: 2.9263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902244
• Sterimol/B1: 2.23924
• Sterimol/B2: 3.14476
• Sterimol/B3: 5.6319
• Sterimol/B4: 9.20073
• Sterimol/L: 19.716

Surface and Volume Properties

• Accessible surface: 662.424
• Positive charged surface: 390.284
• Negative charged surface: 267.016
• Volume: 365.75
• Hydrophobic surface: 462.334
• Hydrophilic surface: 200.09

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