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MMsINC code: MMs00641439

Type: Neutral
Formula: C₁₄H₉BrCl₂O₃

SMILES:

Brc1cc(Cl)c(OCC(Oc2ccc(Cl)cc2)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6195 kcal/mol

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

Topological Properties
Globularity: 0.0408179	Sterimol/B1: 2.24892	Sterimol/B2: 3.91057	Sterimol/B3: 4.28968
Sterimol/B4: 4.43993	Sterimol/L: 18.9153

Surface and Volume Properties
Accessible surface: 558.294	Positive charged surface: 193.407	Negative charged surface: 364.887	Volume: 279.5
Hydrophobic surface: 519.762	Hydrophilic surface: 38.532

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.