MMsINC Database Search


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MMsINC code: MMs02726938

Type: Neutral
Formula: C₁₉H₁₄BrNO₂

SMILES:

Brc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1

InChI:

InChI=1/C19H14BrNO2/c20-15-8-10-16(11-9-15)21-19(22)14-6-12-18(13-7-14)23-17-4-2-1-3-5-17/h1-13H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.096 kcal/mol

Physical Properties
Molecular Weight: 368.23 g/mol	logS: -6.22797	SlogP: 5.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0505274	Sterimol/B1: 2.82946	Sterimol/B2: 3.59553	Sterimol/B3: 4.2358
Sterimol/B4: 4.9327	Sterimol/L: 20.0262

Surface and Volume Properties
Accessible surface: 585.81	Positive charged surface: 265.805	Negative charged surface: 320.005	Volume: 313.25
Hydrophobic surface: 549.255	Hydrophilic surface: 36.555

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.