MMsINC Database Search


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MMsINC code: MMs01490142

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(OC)cc1C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C17H16BrNO4/c1-11(16(20)19-12-6-4-3-5-7-12)23-17(21)14-10-13(22-2)8-9-15(14)18/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3607 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.23102	SlogP: 3.6417	Reactive groups: 0

Topological Properties
Globularity: 0.0376174	Sterimol/B1: 2.3517	Sterimol/B2: 3.16724	Sterimol/B3: 5.10897
Sterimol/B4: 7.50289	Sterimol/L: 16.8787

Surface and Volume Properties
Accessible surface: 600.28	Positive charged surface: 331.49	Negative charged surface: 268.79	Volume: 314.75
Hydrophobic surface: 515.143	Hydrophilic surface: 85.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.