MMsINC Database Search


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MMsINC code: MMs00047092

Type: Neutral
Formula: C₇H₄Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1O)C=O

InChI:

InChI=1/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6016 kcal/mol

Physical Properties
Molecular Weight: 191.013 g/mol	logS: -2.49762	SlogP: 2.5115	Reactive groups: 1

Topological Properties
Globularity: 0.0094062	Sterimol/B1: 2.13103	Sterimol/B2: 2.19623	Sterimol/B3: 3.50705
Sterimol/B4: 5.99433	Sterimol/L: 9.73756

Surface and Volume Properties
Accessible surface: 336.583	Positive charged surface: 128.008	Negative charged surface: 208.575	Volume: 146.125
Hydrophobic surface: 234.272	Hydrophilic surface: 102.311

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.