MMsINC Database Search


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

MMsINC code: MMs02422907

Type: Neutral
Formula: C₂₀H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C1(O)c2c(cccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H13ClO2/c21-14-11-9-13(10-12-14)20(23)17-7-3-1-5-15(17)19(22)16-6-2-4-8-18(16)20/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7228 kcal/mol

Physical Properties
Molecular Weight: 320.775 g/mol	logS: -5.8533	SlogP: 4.4801	Reactive groups: 0

Topological Properties
Globularity: 0.296855	Sterimol/B1: 3.8324	Sterimol/B2: 4.35408	Sterimol/B3: 4.66427
Sterimol/B4: 7.75325	Sterimol/L: 12.2819

Surface and Volume Properties
Accessible surface: 513.498	Positive charged surface: 223.532	Negative charged surface: 289.966	Volume: 293
Hydrophobic surface: 455.472	Hydrophilic surface: 58.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.