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MMsINC code: MMs00958164

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1cccc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccccc2)c1C

InChI:

InChI=1/C22H21ClN2O3/c1-15-18(23)8-5-9-19(15)24-21(26)14-25-17(11-13-22(27)28)10-12-20(25)16-6-3-2-4-7-16/h2-10,12H,11,13-14H2,1H3,(H,24,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1215 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -5.07419	SlogP: 5.03919	Reactive groups: 0

Topological Properties
Globularity: 0.14295	Sterimol/B1: 2.35232	Sterimol/B2: 5.13921	Sterimol/B3: 5.72842
Sterimol/B4: 9.75405	Sterimol/L: 14.3556

Surface and Volume Properties
Accessible surface: 639.544	Positive charged surface: 329.113	Negative charged surface: 310.432	Volume: 374.625
Hydrophobic surface: 513.95	Hydrophilic surface: 125.594

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00958165
CHEMDIV-ZINC04815279