MMsINC Database Search


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MMsINC code: MMs00168320

Type: Neutral
Formula: C₁₉H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C19H14BrNO2/c20-15-8-6-14(7-9-15)19(22)21-16-10-12-18(13-11-16)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)=96.0297 kcal/mol

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

Topological Properties
Globularity: 0.059679	Sterimol/B1: 2.45298	Sterimol/B2: 2.52966	Sterimol/B3: 5.13993
Sterimol/B4: 5.20109	Sterimol/L: 19.7979

Surface and Volume Properties
Accessible surface: 586.562	Positive charged surface: 267.6	Negative charged surface: 318.962	Volume: 314.75
Hydrophobic surface: 548.91	Hydrophilic surface: 37.652

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.