MMsINC Database Search


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

MMsINC code: MMs00735826

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccccc1OC(=O)c1oc2c(cccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5951 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.99195	SlogP: 4.61382	Reactive groups: 0

Topological Properties
Globularity: 0.0602981	Sterimol/B1: 1.969	Sterimol/B2: 3.45465	Sterimol/B3: 4.99529
Sterimol/B4: 6.94534	Sterimol/L: 15.9544

Surface and Volume Properties
Accessible surface: 505.572	Positive charged surface: 243.015	Negative charged surface: 257.004	Volume: 259.75
Hydrophobic surface: 473.453	Hydrophilic surface: 32.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.