MMsINC Database Search


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

MMsINC code: MMs00629573

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=C\C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H13ClN2O2/c17-12-5-3-4-11(10-12)8-9-15(20)19-14-7-2-1-6-13(14)16(18)21/h1-10H,(H2,18,21)(H,19,20)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8464 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.8471	SlogP: 3.0908	Reactive groups: 0

Topological Properties
Globularity: 0.0091921	Sterimol/B1: 2.68948	Sterimol/B2: 2.8057	Sterimol/B3: 3.36463
Sterimol/B4: 6.50931	Sterimol/L: 16.2496

Surface and Volume Properties
Accessible surface: 532.767	Positive charged surface: 253.693	Negative charged surface: 279.073	Volume: 274.375
Hydrophobic surface: 401.719	Hydrophilic surface: 131.048

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.