ASINEX-ZINC02323861

MMsINC code: MMs00268992

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=68.1661 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: 0.0602478
• Sterimol/B1: 2.37819
• Sterimol/B2: 3.663
• Sterimol/B3: 4.55595
• Sterimol/B4: 7.4601
• Sterimol/L: 17.2025

Surface and Volume Properties

• Accessible surface: 567.869
• Positive charged surface: 345.664
• Negative charged surface: 222.206
• Volume: 299.5
• Hydrophobic surface: 426.691
• Hydrophilic surface: 141.178

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