MMsINC Database Search


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MMsINC code: MMs00746002

Type: Neutral
Formula: C₁₇H₁₃BrClNO₂

SMILES:

Brc1cc(Cl)ccc1OCCOc1c2ncccc2ccc1

InChI:

InChI=1/C17H13BrClNO2/c18-14-11-13(19)6-7-15(14)21-9-10-22-16-5-1-3-12-4-2-8-20-17(12)16/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0547 kcal/mol

Physical Properties
Molecular Weight: 378.653 g/mol	logS: -5.6932	SlogP: 5.1085	Reactive groups: 0

Topological Properties
Globularity: 0.049416	Sterimol/B1: 2.45185	Sterimol/B2: 3.74724	Sterimol/B3: 4.2174
Sterimol/B4: 7.1396	Sterimol/L: 17.3291

Surface and Volume Properties
Accessible surface: 582.663	Positive charged surface: 282.989	Negative charged surface: 294.138	Volume: 305.75
Hydrophobic surface: 562.214	Hydrophilic surface: 20.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.