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MMsINC code: MMs03225359

Type: Neutral
Formula: C₁₉H₁₆BrNO₃

SMILES:

BrC=1C(=O)CC(CC=1Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C19H16BrNO3/c20-18-16(21-15-9-5-4-8-14(15)19(23)24)10-13(11-17(18)22)12-6-2-1-3-7-12/h1-9,13,21H,10-11H2,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0971 kcal/mol

Physical Properties
Molecular Weight: 386.245 g/mol	logS: -4.82915	SlogP: 4.6588	Reactive groups: 1

Topological Properties
Globularity: 0.139437	Sterimol/B1: 3.08751	Sterimol/B2: 3.32678	Sterimol/B3: 4.80723
Sterimol/B4: 7.32983	Sterimol/L: 14.7057

Surface and Volume Properties
Accessible surface: 566.487	Positive charged surface: 275.735	Negative charged surface: 290.752	Volume: 320.625
Hydrophobic surface: 441.143	Hydrophilic surface: 125.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03225360
PUBCHEM-ZINC05224641