MMsINC Database Search


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MMsINC code: MMs02299256

Type: Neutral
Formula: C₈H₅Cl₃O₂

SMILES:

Clc1cc(cc(Cl)c1O)C(=O)CCl

InChI:

InChI=1/C8H5Cl3O2/c9-3-7(12)4-1-5(10)8(13)6(11)2-4/h1-2,13H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3718 kcal/mol

Physical Properties
Molecular Weight: 239.485 g/mol	logS: -3.5617	SlogP: 3.1205	Reactive groups: 1

Topological Properties
Globularity: 0.020764	Sterimol/B1: 2.30022	Sterimol/B2: 2.44866	Sterimol/B3: 3.02235
Sterimol/B4: 6.35323	Sterimol/L: 11.9626

Surface and Volume Properties
Accessible surface: 387.222	Positive charged surface: 119.711	Negative charged surface: 267.511	Volume: 178.75
Hydrophobic surface: 241.757	Hydrophilic surface: 145.465

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