MMsINC Database Search


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MMsINC code: MMs03840389

Type: Neutral
Formula: C₁₂H₉BrClNO₄

SMILES:

Brc1ccc2n(OC(=O)C)cc(OC(=O)C)c2c1Cl

InChI:

InChI=1/C12H9BrClNO4/c1-6(16)18-10-5-15(19-7(2)17)9-4-3-8(13)12(14)11(9)10/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.025 kcal/mol

Physical Properties
Molecular Weight: 346.564 g/mol	logS: -4.18291	SlogP: 2.9576	Reactive groups: 0

Topological Properties
Globularity: 0.0166935	Sterimol/B1: 2.36657	Sterimol/B2: 2.5296	Sterimol/B3: 2.71671
Sterimol/B4: 9.74561	Sterimol/L: 12.1858

Surface and Volume Properties
Accessible surface: 492.788	Positive charged surface: 208.569	Negative charged surface: 278.767	Volume: 249.375
Hydrophobic surface: 410.155	Hydrophilic surface: 82.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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.