MMsINC Database Search


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MMsINC code: MMs00193989

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccccc1C1N(CC=C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C20H16ClNO3/c1-2-12-22-17(14-10-6-7-11-15(14)21)16(19(24)20(22)25)18(23)13-8-4-3-5-9-13/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)=69.8398 kcal/mol

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

Topological Properties
Globularity: 0.150718	Sterimol/B1: 2.3163	Sterimol/B2: 3.9607	Sterimol/B3: 4.76314
Sterimol/B4: 9.69508	Sterimol/L: 14.5009

Surface and Volume Properties
Accessible surface: 567.913	Positive charged surface: 264.76	Negative charged surface: 303.153	Volume: 325.25
Hydrophobic surface: 425.036	Hydrophilic surface: 142.877

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

MMs00193990
ASINEX-ZINC00853489