MMsINC Database Search


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MMsINC code: MMs02773169

Type: Neutral
Formula: C₁₇H₁₆BrNO₃

SMILES:

Brc1cc(C)c(NC(=O)c2ccc(OC(=O)CC)cc2)cc1

InChI:

InChI=1/C17H16BrNO3/c1-3-16(20)22-14-7-4-12(5-8-14)17(21)19-15-9-6-13(18)10-11(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)=83.6397 kcal/mol

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

Topological Properties
Globularity: 0.0264485	Sterimol/B1: 2.45801	Sterimol/B2: 3.99721	Sterimol/B3: 4.29191
Sterimol/B4: 4.53664	Sterimol/L: 19.9511

Surface and Volume Properties
Accessible surface: 594.683	Positive charged surface: 295.337	Negative charged surface: 299.346	Volume: 305.25
Hydrophobic surface: 503.788	Hydrophilic surface: 90.895

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.