MMsINC Database Search


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MMsINC code: MMs02650525

Type: Neutral
Formula: C₁₀H₈Cl₃NO₂

SMILES:

ClC(Cl)(Cl)/C(/N)=C/C(=O)c1ccccc1O

InChI:

InChI=1/C10H8Cl3NO2/c11-10(12,13)9(14)5-8(16)6-3-1-2-4-7(6)15/h1-5,15H,14H2/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9475 kcal/mol

Physical Properties
Molecular Weight: 280.538 g/mol	logS: -3.99833	SlogP: 3.2076	Reactive groups: 1

Topological Properties
Globularity: 0.0266115	Sterimol/B1: 2.96521	Sterimol/B2: 3.38872	Sterimol/B3: 3.62428
Sterimol/B4: 5.81156	Sterimol/L: 13.0984

Surface and Volume Properties
Accessible surface: 442.169	Positive charged surface: 159.007	Negative charged surface: 283.162	Volume: 220.125
Hydrophobic surface: 169.664	Hydrophilic surface: 272.505

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

MMs02650526
PUBCHEM-ZINC00286843