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MMsINC code: MMs00689994

Type: Tautomer
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(CC=C)C(=O)C/1=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/h2-11,17,23H,1,12H2/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7433 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -5.09312	SlogP: 4.0432	Reactive groups: 1

Topological Properties
Globularity: 0.307622	Sterimol/B1: 3.11416	Sterimol/B2: 4.01372	Sterimol/B3: 6.21713
Sterimol/B4: 6.23063	Sterimol/L: 14.3754

Surface and Volume Properties
Accessible surface: 560.621	Positive charged surface: 271.865	Negative charged surface: 288.756	Volume: 325.875
Hydrophobic surface: 392.42	Hydrophilic surface: 168.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00689991
CHEMBRIDGE-ZINC01219268