MMsINC Database Search


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MMsINC code: MMs00887215

Type: Neutral
Formula: C₁₇H₁₂BrNO₃

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C17H12BrNO3/c18-16-11-10-15(22-16)17(20)19-12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-11H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8893 kcal/mol

Physical Properties
Molecular Weight: 358.191 g/mol	logS: -6.2908	SlogP: 5.0867	Reactive groups: 0

Topological Properties
Globularity: 0.0644621	Sterimol/B1: 2.4716	Sterimol/B2: 3.73053	Sterimol/B3: 4.26303
Sterimol/B4: 5.11144	Sterimol/L: 18.6369

Surface and Volume Properties
Accessible surface: 570.898	Positive charged surface: 259.475	Negative charged surface: 311.423	Volume: 292.75
Hydrophobic surface: 518.679	Hydrophilic surface: 52.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.