MMsINC Database Search


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

MMsINC code: MMs03289737

Type: Neutral
Formula: C₁₁H₉ClO₄

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\O)/C(OC)=O

InChI:

InChI=1/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-6,14H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2646 kcal/mol

Physical Properties
Molecular Weight: 240.642 g/mol	logS: -3.01215	SlogP: 2.1376	Reactive groups: 1

Topological Properties
Globularity: 0.019018	Sterimol/B1: 2.38808	Sterimol/B2: 2.61503	Sterimol/B3: 3.5414
Sterimol/B4: 6.24233	Sterimol/L: 14.468

Surface and Volume Properties
Accessible surface: 436.769	Positive charged surface: 220.7	Negative charged surface: 216.069	Volume: 207.75
Hydrophobic surface: 327.085	Hydrophilic surface: 109.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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.