MMsINC Database Search


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

MMsINC code: MMs02451671

Type: Neutral
Formula: C₁₁H₉ClO₄

SMILES:

Clc1cc2c(OC(C(OCC)=O)C2=O)cc1

InChI:

InChI=1/C11H9ClO4/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,10H,2H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1416 kcal/mol

Physical Properties
Molecular Weight: 240.642 g/mol	logS: -3.35868	SlogP: 1.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0529918	Sterimol/B1: 2.87077	Sterimol/B2: 3.41523	Sterimol/B3: 3.78121
Sterimol/B4: 4.49221	Sterimol/L: 14.4372

Surface and Volume Properties
Accessible surface: 440.682	Positive charged surface: 227.653	Negative charged surface: 213.029	Volume: 203.5
Hydrophobic surface: 325.157	Hydrophilic surface: 115.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.