MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01762665

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1324 kcal/mol

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

Topological Properties
Globularity: 0.196202	Sterimol/B1: 2.7726	Sterimol/B2: 4.29848	Sterimol/B3: 5.34975
Sterimol/B4: 5.96097	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 558.409	Positive charged surface: 269.758	Negative charged surface: 288.651	Volume: 325.25
Hydrophobic surface: 407.421	Hydrophilic surface: 150.988

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.