MMsINC Database Search


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MMsINC code: MMs02377448

Type: Neutral
Formula: C₈H₇Cl₃O

SMILES:

Clc1cc(ccc1)C(O)C(Cl)Cl

InChI:

InChI=1/C8H7Cl3O/c9-6-3-1-2-5(4-6)7(12)8(10)11/h1-4,7-8,12H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.817 kcal/mol

Physical Properties
Molecular Weight: 225.502 g/mol	logS: -3.30148	SlogP: 3.6925	Reactive groups: 0

Topological Properties
Globularity: 0.120618	Sterimol/B1: 2.48633	Sterimol/B2: 2.92978	Sterimol/B3: 3.79819
Sterimol/B4: 5.92122	Sterimol/L: 11.3265

Surface and Volume Properties
Accessible surface: 378.22	Positive charged surface: 113.545	Negative charged surface: 264.675	Volume: 180.125
Hydrophobic surface: 221.252	Hydrophilic surface: 156.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.