MMsINC Database Search


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MMsINC code: MMs00042257

Type: Neutral
Formula: C₉H₄Cl₂O₃

SMILES:

Clc1cc(Cl)cc2c1OC(=O)C=C2O

InChI:

InChI=1/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0128 kcal/mol

Physical Properties
Molecular Weight: 231.034 g/mol	logS: -3.91366	SlogP: 2.8113	Reactive groups: 0

Topological Properties
Globularity: 1.84353e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09842	Sterimol/B3: 2.76616
Sterimol/B4: 6.4646	Sterimol/L: 10.5871

Surface and Volume Properties
Accessible surface: 370.294	Positive charged surface: 127.36	Negative charged surface: 242.934	Volume: 173.875
Hydrophobic surface: 267.243	Hydrophilic surface: 103.051

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.