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MMsINC code: MMs00473862

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C18H15ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h2-10,16H,1H3,(H,20,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6664 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.36587	SlogP: 3.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0649103	Sterimol/B1: 2.0911	Sterimol/B2: 2.63234	Sterimol/B3: 4.9683
Sterimol/B4: 7.95202	Sterimol/L: 16.1365

Surface and Volume Properties
Accessible surface: 574.426	Positive charged surface: 285.659	Negative charged surface: 283.63	Volume: 310
Hydrophobic surface: 459.394	Hydrophilic surface: 115.032

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

MMs00473863
AURORAFEINCHEMIE-ZINC05324980