MMsINC Database Search


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

MMsINC code: MMs00062972

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC

InChI:

InChI=1/C16H11ClO3/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8573 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.33316	SlogP: 3.51659	Reactive groups: 0

Topological Properties
Globularity: 0.060676	Sterimol/B1: 3.19898	Sterimol/B2: 3.53513	Sterimol/B3: 4.69864
Sterimol/B4: 6.77148	Sterimol/L: 14.5655

Surface and Volume Properties
Accessible surface: 493.972	Positive charged surface: 259.583	Negative charged surface: 234.389	Volume: 255.125
Hydrophobic surface: 422.882	Hydrophilic surface: 71.09

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.