MMsINC Database Search


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MMsINC code: MMs01584610

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(NC(=O)C(OC(=O)c2ccccc2OC)C)cc1

InChI:

InChI=1/C17H16BrNO4/c1-11(16(20)19-13-9-7-12(18)8-10-13)23-17(21)14-5-3-4-6-15(14)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8258 kcal/mol

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

Topological Properties
Globularity: 0.0556131	Sterimol/B1: 2.20712	Sterimol/B2: 2.80582	Sterimol/B3: 5.56252
Sterimol/B4: 6.7268	Sterimol/L: 18.135

Surface and Volume Properties
Accessible surface: 606.175	Positive charged surface: 326.424	Negative charged surface: 279.751	Volume: 313
Hydrophobic surface: 519.931	Hydrophilic surface: 86.244

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.