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MMsINC code: MMs00689991

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CC=C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C20H16ClNO3/c1-2-12-22-17(13-6-4-3-5-7-13)16(19(24)20(22)25)18(23)14-8-10-15(21)11-9-14/h2-11,16-17H,1,12H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3108 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -4.99146	SlogP: 3.573	Reactive groups: 0

Topological Properties
Globularity: 0.155873	Sterimol/B1: 2.32546	Sterimol/B2: 3.30673	Sterimol/B3: 4.66178
Sterimol/B4: 9.70697	Sterimol/L: 15.6949

Surface and Volume Properties
Accessible surface: 589.736	Positive charged surface: 265.257	Negative charged surface: 324.48	Volume: 326.5
Hydrophobic surface: 445.038	Hydrophilic surface: 144.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00689993
CHEMBRIDGE-ZINC01219268