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PUBCHEM-ZINC02898882

MMsINC code: MMs02956111

Type: Ionized
Formula: C₁₉H₁₆BrN₂O₅-

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C19H17BrN2O5/c1-27-15-8-2-12(3-9-15)10-16(19(26)21-11-17(23)24)22-18(25)13-4-6-14(20)7-5-13/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3612 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 432.25 g/mol	logS: -5.43991	SlogP: 1.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0888727	Sterimol/B1: 3.79032	Sterimol/B2: 3.90915	Sterimol/B3: 5.85496
Sterimol/B4: 10.3164	Sterimol/L: 16.0863

Surface and Volume Properties
Accessible surface: 677.881	Positive charged surface: 340.033	Negative charged surface: 337.848	Volume: 357.375
Hydrophobic surface: 509.371	Hydrophilic surface: 168.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02956110
PUBCHEM-ZINC02898882