MMsINC Database Search


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MMsINC code: MMs01084267

Type: Neutral
Formula: C₁₈H₁₄BrNO₃

SMILES:

Brc1cc(C(=O)Nc2ccc(OC)cc2)c(O)c2c1cccc2

InChI:

InChI=1/C18H14BrNO3/c1-23-12-8-6-11(7-9-12)20-18(22)15-10-16(19)13-4-2-3-5-14(13)17(15)21/h2-10,21H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.901 kcal/mol

Physical Properties
Molecular Weight: 372.218 g/mol	logS: -6.01157	SlogP: 4.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0153812	Sterimol/B1: 2.53369	Sterimol/B2: 3.07703	Sterimol/B3: 3.14796
Sterimol/B4: 6.74361	Sterimol/L: 18.3234

Surface and Volume Properties
Accessible surface: 553.865	Positive charged surface: 290.564	Negative charged surface: 255.214	Volume: 305.375
Hydrophobic surface: 476.608	Hydrophilic surface: 77.257

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.