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MMsINC code: MMs00473643

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C19H17ClN2O3/c1-22-16-8-7-14(20)10-13(16)11-17(22)18(23)21-15(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1882 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.42734	SlogP: 3.61657	Reactive groups: 0

Topological Properties
Globularity: 0.131616	Sterimol/B1: 2.47252	Sterimol/B2: 3.53851	Sterimol/B3: 5.49959
Sterimol/B4: 7.75111	Sterimol/L: 14.5758

Surface and Volume Properties
Accessible surface: 592.086	Positive charged surface: 304.627	Negative charged surface: 282.322	Volume: 326
Hydrophobic surface: 473.567	Hydrophilic surface: 118.519

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

MMs00473644
AURORAFEINCHEMIE-ZINC05307265