MMsINC Database Search


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

MMsINC code: MMs01224860

Type: Neutral
Formula: C₁₂H₉ClO₄

SMILES:

ClCC(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C12H9ClO4/c1-7-4-11(14)17-10-5-8(2-3-9(7)10)16-12(15)6-13/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0359 kcal/mol

Physical Properties
Molecular Weight: 252.653 g/mol	logS: -4.21284	SlogP: 2.1531	Reactive groups: 1

Topological Properties
Globularity: 0.0329387	Sterimol/B1: 2.64027	Sterimol/B2: 2.8811	Sterimol/B3: 3.37355
Sterimol/B4: 6.46222	Sterimol/L: 13.9995

Surface and Volume Properties
Accessible surface: 447.559	Positive charged surface: 216.063	Negative charged surface: 231.496	Volume: 213
Hydrophobic surface: 271.929	Hydrophilic surface: 175.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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.