MMsINC Database Search


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

MMsINC code: MMs01343316

Type: Neutral
Formula: C₁₁H₉ClO₄

SMILES:

Clc1cc(OC(=O)C)ccc1C(=O)C(=O)C

InChI:

InChI=1/C11H9ClO4/c1-6(13)11(15)9-4-3-8(5-10(9)12)16-7(2)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4347 kcal/mol

Physical Properties
Molecular Weight: 240.642 g/mol	logS: -3.11631	SlogP: 2.037	Reactive groups: 1

Topological Properties
Globularity: 0.0280159	Sterimol/B1: 2.79864	Sterimol/B2: 3.02358	Sterimol/B3: 3.20703
Sterimol/B4: 5.51385	Sterimol/L: 14.063

Surface and Volume Properties
Accessible surface: 430.145	Positive charged surface: 212.597	Negative charged surface: 217.548	Volume: 205.125
Hydrophobic surface: 329.399	Hydrophilic surface: 100.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.