MMsINC Database Search


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

PUBCHEM-ZINC02041383

MMsINC code: MMs02863149

Type: Neutral
Formula: C₇H₃Cl₃O₂

SMILES:

Clc1c(Cl)cc(cc1Cl)C(O)=O

InChI:

InChI=1/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3875 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 225.458 g/mol	logS: -3.55715	SlogP: 3.345	Reactive groups: 0

Topological Properties
Globularity: 2.37111e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.24155
Sterimol/B4: 6.2079	Sterimol/L: 11.0537

Surface and Volume Properties
Accessible surface: 356.181	Positive charged surface: 99.4872	Negative charged surface: 256.694	Volume: 162.625
Hydrophobic surface: 259.279	Hydrophilic surface: 96.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02863150
PUBCHEM-ZINC02041383