MMsINC Database Search


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

MMsINC code: MMs02268027

Type: Neutral
Formula: C₁₁H₇ClO₄

SMILES:

ClC1=CC(=O)c2c(C1=O)c(O)cc(OC)c2

InChI:

InChI=1/C11H7ClO4/c1-16-5-2-6-8(13)4-7(12)11(15)10(6)9(14)3-5/h2-4,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9075 kcal/mol

Physical Properties
Molecular Weight: 238.626 g/mol	logS: -3.16862	SlogP: 2.0114	Reactive groups: 1

Topological Properties
Globularity: 0.0168135	Sterimol/B1: 2.34988	Sterimol/B2: 2.43829	Sterimol/B3: 4.22286
Sterimol/B4: 4.83018	Sterimol/L: 13.3773

Surface and Volume Properties
Accessible surface: 398.599	Positive charged surface: 208.29	Negative charged surface: 190.309	Volume: 196.125
Hydrophobic surface: 271.926	Hydrophilic surface: 126.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.