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MMsINC code: MMs00838619

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(N(C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)C)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-21(12-8-6-11(19)7-9-12)16(22)10-14-13-4-2-3-5-15(13)20-17(14)18(23)24/h2-9,20H,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3198 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.45686	SlogP: 3.72497	Reactive groups: 0

Topological Properties
Globularity: 0.148942	Sterimol/B1: 2.02144	Sterimol/B2: 5.30845	Sterimol/B3: 5.88474
Sterimol/B4: 6.90468	Sterimol/L: 15.6059

Surface and Volume Properties
Accessible surface: 567.8	Positive charged surface: 302.83	Negative charged surface: 262.087	Volume: 307.375
Hydrophobic surface: 441.623	Hydrophilic surface: 126.177

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

MMs00838620
CHEMDIV-ZINC00201574