ASINEX-ZINC02323857

MMsINC code: MMs00268986

• Type: Neutral
• Formula: C₁₆H₂₂ClNO₃
• SMILES: Clc1ccccc1NC(=O)CC(C(CCCC)C(O)=O)C
• InChI: InChI=1/C16H22ClNO3/c1-3-4-7-12(16(20)21)11(2)10-15(19)18-14-9-6-5-8-13(14)17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=67.9959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.809 g/mol
• logS: -4.54536
• SlogP: 4.1957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635967
• Sterimol/B1: 2.40564
• Sterimol/B2: 3.70486
• Sterimol/B3: 4.62446
• Sterimol/B4: 7.54604
• Sterimol/L: 17.0352

Surface and Volume Properties

• Accessible surface: 571.636
• Positive charged surface: 345.698
• Negative charged surface: 225.938
• Volume: 299.625
• Hydrophobic surface: 431.479
• Hydrophilic surface: 140.157

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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