MMsINC Database Search


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

MMsINC code: MMs02213133

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1ccc(cc1)C(=O)\C=C(/O)\c1ccc(Cl)cc1

InChI:

InChI=1/C15H10Cl2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-9,18H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2297 kcal/mol

Physical Properties
Molecular Weight: 293.149 g/mol	logS: -5.10617	SlogP: 4.7752	Reactive groups: 1

Topological Properties
Globularity: 0.00230207	Sterimol/B1: 2.17287	Sterimol/B2: 2.37964	Sterimol/B3: 3.15875
Sterimol/B4: 5.32522	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 500.271	Positive charged surface: 185.552	Negative charged surface: 314.719	Volume: 253.375
Hydrophobic surface: 442.354	Hydrophilic surface: 57.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02213135
NCID-ZINC00031286