MMsINC Database Search


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MMsINC code: MMs00626898

Type: Neutral
Formula: C₁₄H₁₂BrNO₃

SMILES:

Brc1cc(C(=O)Nc2ccc(O)cc2)c(OC)cc1

InChI:

InChI=1/C14H12BrNO3/c1-19-13-7-2-9(15)8-12(13)14(18)16-10-3-5-11(17)6-4-10/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)=81.6832 kcal/mol

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

Topological Properties
Globularity: 0.0196995	Sterimol/B1: 2.3965	Sterimol/B2: 2.51435	Sterimol/B3: 2.97102
Sterimol/B4: 8.9162	Sterimol/L: 14.631

Surface and Volume Properties
Accessible surface: 515.667	Positive charged surface: 277.442	Negative charged surface: 238.226	Volume: 258.5
Hydrophobic surface: 429.275	Hydrophilic surface: 86.392

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.