MMsINC Database Search


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MMsINC code: MMs02113536

Type: Neutral
Formula: C₁₁H₆Cl₃NO₂

SMILES:

ClC=1NC(=O)C=C(O)C=1c1ccc(Cl)cc1Cl

InChI:

InChI=1/C11H6Cl3NO2/c12-5-1-2-6(7(13)3-5)10-8(16)4-9(17)15-11(10)14/h1-4H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8218 kcal/mol

Physical Properties
Molecular Weight: 290.533 g/mol	logS: -4.73053	SlogP: 3.5814	Reactive groups: 0

Topological Properties
Globularity: 0.135586	Sterimol/B1: 2.23161	Sterimol/B2: 3.93177	Sterimol/B3: 4.81427
Sterimol/B4: 5.1844	Sterimol/L: 13.7384

Surface and Volume Properties
Accessible surface: 437.441	Positive charged surface: 152.612	Negative charged surface: 284.829	Volume: 220.25
Hydrophobic surface: 315.889	Hydrophilic surface: 121.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.