MMsINC Database Search


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MMsINC code: MMs00345380

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1occc1)\C(=O)NCC=C

InChI:

InChI=1/C17H15ClN2O3/c1-2-9-19-17(22)15(11-12-6-5-10-23-12)20-16(21)13-7-3-4-8-14(13)18/h2-8,10-11H,1,9H2,(H,19,22)(H,20,21)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.904 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -5.02494	SlogP: 3.0061	Reactive groups: 0

Topological Properties
Globularity: 0.0402442	Sterimol/B1: 2.17656	Sterimol/B2: 2.41887	Sterimol/B3: 4.26165
Sterimol/B4: 9.8919	Sterimol/L: 15.7061

Surface and Volume Properties
Accessible surface: 569.702	Positive charged surface: 285.454	Negative charged surface: 284.248	Volume: 304.25
Hydrophobic surface: 458.231	Hydrophilic surface: 111.471

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

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: no related molecules available.