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ENAMINE-ZINC01849975

MMsINC code: MMs01245062

Type: Neutral
Formula: C₇H₃Cl₃O₂

SMILES:

Clc1c(C(O)=O)c(Cl)ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6244 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: 0.051021	Sterimol/B1: 2.62156	Sterimol/B2: 3.11082	Sterimol/B3: 3.41292
Sterimol/B4: 6.09591	Sterimol/L: 9.80798

Surface and Volume Properties
Accessible surface: 353.951	Positive charged surface: 94.7022	Negative charged surface: 259.248	Volume: 161.5
Hydrophobic surface: 270.793	Hydrophilic surface: 83.158

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

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Ions/Tautomers related molecules

MMs01245063
ENAMINE-ZINC01849975