MMsINC Database Search


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

MMsINC code: MMs00066565

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1ccc(cc1)C

InChI:

InChI=1/C17H12ClNO2/c1-11-2-4-12(5-3-11)10-15-17(20)21-16(19-15)13-6-8-14(18)9-7-13/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7995 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -6.26522	SlogP: 3.99292	Reactive groups: 0

Topological Properties
Globularity: 0.0151279	Sterimol/B1: 2.62789	Sterimol/B2: 2.74484	Sterimol/B3: 2.85212
Sterimol/B4: 4.82998	Sterimol/L: 18.6801

Surface and Volume Properties
Accessible surface: 532.105	Positive charged surface: 260.313	Negative charged surface: 271.792	Volume: 274.75
Hydrophobic surface: 465.68	Hydrophilic surface: 66.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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.