MMsINC Database Search


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MMsINC code: MMs02789598

Type: Neutral
Formula: C₁₄H₁₂BrNO₃

SMILES:

Brc1cc(C(=O)Nc2ccccc2O)c(OC)cc1

InChI:

InChI=1/C14H12BrNO3/c1-19-13-7-6-9(15)8-10(13)14(18)16-11-4-2-3-5-12(11)17/h2-8,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8648 kcal/mol

Physical Properties
Molecular Weight: 322.158 g/mol	logS: -4.13369	SlogP: 3.4156	Reactive groups: 0

Topological Properties
Globularity: 0.0297048	Sterimol/B1: 2.50321	Sterimol/B2: 2.52524	Sterimol/B3: 3.20885
Sterimol/B4: 8.86938	Sterimol/L: 13.8567

Surface and Volume Properties
Accessible surface: 510.72	Positive charged surface: 275.432	Negative charged surface: 235.288	Volume: 259.5
Hydrophobic surface: 430.83	Hydrophilic surface: 79.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.