AURORAFEINCHEMIE-ZINC06528656

MMsINC code: MMs00477009

• Type: Neutral
• Formula: C₁₈H₂₁ClN₂O₃
• SMILES: Clc1ccccc1CNC(=O)C(N1C(=O)C2C(CCCC2)C1=O)C
• InChI: InChI=1/C18H21ClN2O3/c1-11(16(22)20-10-12-6-2-5-9-15(12)19)21-17(23)13-7-3-4-8-14(13)18(21)24/h2,5-6,9,11,13-14H,3-4,7-8,10H2,1H3,(H,20,22)/t11-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=41.1528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.83 g/mol
• logS: -4.29102
• SlogP: 2.7863
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621041
• Sterimol/B1: 2.2961
• Sterimol/B2: 3.67638
• Sterimol/B3: 4.79747
• Sterimol/B4: 5.73315
• Sterimol/L: 17.9436

Surface and Volume Properties

• Accessible surface: 587.515
• Positive charged surface: 344.593
• Negative charged surface: 242.922
• Volume: 323
• Hydrophobic surface: 474.099
• Hydrophilic surface: 113.416

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1