MMsINC Database Search


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MMsINC code: MMs02270883

Type: Neutral
Formula: C₉H₅Cl₃O

SMILES:

Clc1cccc(Cl)c1\C=C\C(Cl)=O

InChI:

InChI=1/C9H5Cl3O/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6154 kcal/mol

Physical Properties
Molecular Weight: 235.497 g/mol	logS: -4.48543	SlogP: 4.0375	Reactive groups: 1

Topological Properties
Globularity: 0.0416738	Sterimol/B1: 2.82703	Sterimol/B2: 2.89763	Sterimol/B3: 4.13299
Sterimol/B4: 5.24606	Sterimol/L: 12.191

Surface and Volume Properties
Accessible surface: 389.872	Positive charged surface: 107.013	Negative charged surface: 282.859	Volume: 186.625
Hydrophobic surface: 272.946	Hydrophilic surface: 116.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.