MMsINC Database Search


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MMsINC code: MMs02772878

Type: Neutral
Formula: C₁₇H₁₆BrNO₃

SMILES:

Brc1cc(C)c(NC(=O)c2cc(OC(=O)CC)ccc2)cc1

InChI:

InChI=1/C17H16BrNO3/c1-3-16(20)22-14-6-4-5-12(10-14)17(21)19-15-8-7-13(18)9-11(15)2/h4-10H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.479 kcal/mol

Physical Properties
Molecular Weight: 362.223 g/mol	logS: -5.16102	SlogP: 4.32522	Reactive groups: 0

Topological Properties
Globularity: 0.051483	Sterimol/B1: 2.28184	Sterimol/B2: 3.66105	Sterimol/B3: 4.40852
Sterimol/B4: 6.09786	Sterimol/L: 18.5228

Surface and Volume Properties
Accessible surface: 584.303	Positive charged surface: 294.213	Negative charged surface: 290.09	Volume: 307.375
Hydrophobic surface: 497.927	Hydrophilic surface: 86.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.