MMsINC Database Search


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MMsINC code: MMs03070823

Type: Neutral
Formula: C₁₉H₁₈BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cc(cc3)CC)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C19H18BrNO3/c1-3-11-4-6-16-13(8-11)14(10-18(22)23)19(21-16)15-9-12(20)5-7-17(15)24-2/h4-9,21H,3,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9694 kcal/mol

Physical Properties
Molecular Weight: 388.261 g/mol	logS: -6.23074	SlogP: 4.79544	Reactive groups: 0

Topological Properties
Globularity: 0.0931305	Sterimol/B1: 3.32709	Sterimol/B2: 4.25053	Sterimol/B3: 4.40931
Sterimol/B4: 6.74428	Sterimol/L: 15.6061

Surface and Volume Properties
Accessible surface: 584.459	Positive charged surface: 329.909	Negative charged surface: 251.122	Volume: 330.375
Hydrophobic surface: 471.591	Hydrophilic surface: 112.868

Pharmacophoric Properties
Hydrogen bond donors: 3	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.