MMsINC Database Search


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

MMsINC code: MMs02898629

Type: Neutral
Formula: C₁₀H₈Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OC(C(O)=O)C)C=O

InChI:

InChI=1/C10H8Cl2O4/c1-5(10(14)15)16-9-7(11)2-6(4-13)3-8(9)12/h2-5H,1H3,(H,14,15)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2391 kcal/mol

Physical Properties
Molecular Weight: 263.076 g/mol	logS: -3.233	SlogP: 2.6578	Reactive groups: 1

Topological Properties
Globularity: 0.0466981	Sterimol/B1: 2.30814	Sterimol/B2: 3.16371	Sterimol/B3: 3.42741
Sterimol/B4: 6.31198	Sterimol/L: 13.0475

Surface and Volume Properties
Accessible surface: 419.429	Positive charged surface: 186.82	Negative charged surface: 232.609	Volume: 207.625
Hydrophobic surface: 248.134	Hydrophilic surface: 171.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02898630
PUBCHEM-ZINC02546065