MMsINC Database Search


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MMsINC code: MMs01971465

Type: Neutral
Formula: C₁₇H₁₂BrClO₃

SMILES:

BrCCOc1cc2OC(=O)C(=Cc2cc1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H12BrClO3/c18-7-8-21-14-6-3-12-9-15(17(20)22-16(12)10-14)11-1-4-13(19)5-2-11/h1-6,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8981 kcal/mol

Physical Properties
Molecular Weight: 379.637 g/mol	logS: -6.42669	SlogP: 4.5733	Reactive groups: 1

Topological Properties
Globularity: 0.0303518	Sterimol/B1: 2.57482	Sterimol/B2: 3.01453	Sterimol/B3: 4.09185
Sterimol/B4: 4.65557	Sterimol/L: 19.17

Surface and Volume Properties
Accessible surface: 576.543	Positive charged surface: 251.597	Negative charged surface: 324.946	Volume: 300.125
Hydrophobic surface: 425.804	Hydrophilic surface: 150.739

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.