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CHEMBRIDGE-ZINC04755685

MMsINC code: MMs00785156

Type: Ionized
Formula: C₁₇H₁₄BrN₂O₅-

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C/c1occc1)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C17H15BrN2O5/c1-10(17(23)24)19-16(22)14(9-13-3-2-8-25-13)20-15(21)11-4-6-12(18)7-5-11/h2-10H,1H3,(H,19,22)(H,20,21)(H,23,24)/p-1/b14-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.212 g/mol	logS: -5.46831	SlogP: 1.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0813796	Sterimol/B1: 2.44865	Sterimol/B2: 3.31887	Sterimol/B3: 4.79592
Sterimol/B4: 9.28639	Sterimol/L: 17.0182

Surface and Volume Properties
Accessible surface: 610.196	Positive charged surface: 257.59	Negative charged surface: 352.607	Volume: 327.75
Hydrophobic surface: 455.364	Hydrophilic surface: 154.832

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

MMs00785155
CHEMBRIDGE-ZINC04755685