MMsINC Database Search


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MMsINC code: MMs00193990

Type: Tautomer
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/h2-11,17,24H,1,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.434 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -5.09312	SlogP: 4.1998	Reactive groups: 1

Topological Properties
Globularity: 0.250315	Sterimol/B1: 2.36554	Sterimol/B2: 2.4131	Sterimol/B3: 6.57506
Sterimol/B4: 9.57201	Sterimol/L: 13.7645

Surface and Volume Properties
Accessible surface: 567.531	Positive charged surface: 284.94	Negative charged surface: 282.59	Volume: 325
Hydrophobic surface: 408.521	Hydrophilic surface: 159.01

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

search links for this molecule:

Parent related molecule:

MMs00193989
ASINEX-ZINC00853489