MMsINC Database Search


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MMsINC code: MMs01959182

Type: Neutral
Formula: C₉H₄Cl₂O₃

SMILES:

Clc1cc(Cl)cc2c1oc(c2)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5965 kcal/mol

Physical Properties
Molecular Weight: 231.034 g/mol	logS: -4.42111	SlogP: 3.4378	Reactive groups: 0

Topological Properties
Globularity: 1.56932e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09811	Sterimol/B3: 2.56177
Sterimol/B4: 6.55552	Sterimol/L: 12.6037

Surface and Volume Properties
Accessible surface: 385.26	Positive charged surface: 133.478	Negative charged surface: 245.695	Volume: 175.875
Hydrophobic surface: 275.095	Hydrophilic surface: 110.165

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01959183
IBS-ZINC06645691