MMsINC Database Search


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MMsINC code: MMs00005378

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

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

InChI:

InChI=1/C8H6Cl2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.82 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -2.80378	SlogP: 2.9016	Reactive groups: 0

Topological Properties
Globularity: 0.0262056	Sterimol/B1: 2.3381	Sterimol/B2: 2.40908	Sterimol/B3: 4.5172
Sterimol/B4: 5.06987	Sterimol/L: 10.7005

Surface and Volume Properties
Accessible surface: 358.912	Positive charged surface: 137.298	Negative charged surface: 221.614	Volume: 164.875
Hydrophobic surface: 287.955	Hydrophilic surface: 70.957

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.