MMsINC Database Search


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MMsINC code: MMs03537791

Type: Neutral
Formula: C₇H₄Cl₂O₂

SMILES:

Clc1ccc(Cl)c(O)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.962 kcal/mol

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

Topological Properties
Globularity: 0.0119127	Sterimol/B1: 2.097	Sterimol/B2: 2.25915	Sterimol/B3: 3.44801
Sterimol/B4: 5.88754	Sterimol/L: 9.20402

Surface and Volume Properties
Accessible surface: 327.222	Positive charged surface: 134.042	Negative charged surface: 193.18	Volume: 146.125
Hydrophobic surface: 236.978	Hydrophilic surface: 90.244

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.