MMsINC Database Search


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MMsINC code: MMs00692035

Type: Neutral
Formula: C₁₄H₉BrCl₂O₃

SMILES:

Brc1ccccc1OC(=O)COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C14H9BrCl2O3/c15-10-3-1-2-4-12(10)20-14(18)8-19-13-6-5-9(16)7-11(13)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7667 kcal/mol

Physical Properties
Molecular Weight: 376.033 g/mol	logS: -6.13473	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.057729	Sterimol/B1: 2.38807	Sterimol/B2: 3.4374	Sterimol/B3: 5.1908
Sterimol/B4: 6.06421	Sterimol/L: 17.4651

Surface and Volume Properties
Accessible surface: 543.049	Positive charged surface: 191.622	Negative charged surface: 351.427	Volume: 279.875
Hydrophobic surface: 508.08	Hydrophilic surface: 34.969

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.