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MMsINC code: MMs03157804

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)CC(CC(O)=O)C)ccc1C

InChI:

InChI=1/C13H16ClNO3/c1-8(6-13(17)18)5-12(16)15-10-4-3-9(2)11(14)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8312 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -2.9584	SlogP: 3.08782	Reactive groups: 0

Topological Properties
Globularity: 0.0410997	Sterimol/B1: 3.19514	Sterimol/B2: 3.3417	Sterimol/B3: 3.92894
Sterimol/B4: 4.86629	Sterimol/L: 16.4249

Surface and Volume Properties
Accessible surface: 506.423	Positive charged surface: 288.972	Negative charged surface: 217.451	Volume: 247.75
Hydrophobic surface: 361.632	Hydrophilic surface: 144.791

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

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

MMs03157805
PUBCHEM-ZINC04691239