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MMsINC code: MMs00497351

Type: Neutral
Formula: C₁₁H₁₂ClNO₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C11H12ClNO3/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6496 kcal/mol

Physical Properties
Molecular Weight: 241.674 g/mol	logS: -2.70156	SlogP: 2.6327	Reactive groups: 0

Topological Properties
Globularity: 0.0674812	Sterimol/B1: 2.52139	Sterimol/B2: 4.06194	Sterimol/B3: 4.06336
Sterimol/B4: 5.70491	Sterimol/L: 13.3182

Surface and Volume Properties
Accessible surface: 441.37	Positive charged surface: 235.549	Negative charged surface: 205.82	Volume: 212.875
Hydrophobic surface: 292.191	Hydrophilic surface: 149.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00497352
CHEMBLOCK-ZINC00098537