MMsINC Database Search


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

MMsINC code: MMs01888226

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H12ClNO/c18-14-8-5-12(6-9-14)17(20)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-11,19H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1466 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -4.9877	SlogP: 4.7174	Reactive groups: 1

Topological Properties
Globularity: 2.78208e-07	Sterimol/B1: 2.09989	Sterimol/B2: 2.10046	Sterimol/B3: 2.57309
Sterimol/B4: 5.73546	Sterimol/L: 17.8696

Surface and Volume Properties
Accessible surface: 520.413	Positive charged surface: 214.498	Negative charged surface: 300.072	Volume: 269.375
Hydrophobic surface: 438.186	Hydrophilic surface: 82.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.