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MMsINC code: MMs02163990

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)N(CC=C)c1ccccc1C(=O)NCC(O)=O

InChI:

InChI=1/C19H17ClN2O4/c1-2-11-22(19(26)13-7-9-14(20)10-8-13)16-6-4-3-5-15(16)18(25)21-12-17(23)24/h2-10H,1,11-12H2,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.033 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.62137	SlogP: 2.9872	Reactive groups: 0

Topological Properties
Globularity: 0.350083	Sterimol/B1: 2.50287	Sterimol/B2: 3.77006	Sterimol/B3: 6.43327
Sterimol/B4: 8.29521	Sterimol/L: 15.1721

Surface and Volume Properties
Accessible surface: 583.078	Positive charged surface: 308.966	Negative charged surface: 274.112	Volume: 334.5
Hydrophobic surface: 386.048	Hydrophilic surface: 197.03

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02163991
MAYBRIDGE-ZINC04300687