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MMsINC code: MMs02681394

Type: Neutral
Formula: C₁₂H₁₁BrN₂O₄

SMILES:

Brc1cc2c(NC(=O)N(CCCC(O)=O)C2=O)cc1

InChI:

InChI=1/C12H11BrN2O4/c13-7-3-4-9-8(6-7)11(18)15(12(19)14-9)5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,14,19)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.33418 kcal/mol

Physical Properties
Molecular Weight: 327.134 g/mol	logS: -3.00183	SlogP: 2.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0618842	Sterimol/B1: 3.13894	Sterimol/B2: 3.88708	Sterimol/B3: 4.41661
Sterimol/B4: 4.89121	Sterimol/L: 15.4836

Surface and Volume Properties
Accessible surface: 483.704	Positive charged surface: 239.209	Negative charged surface: 244.495	Volume: 245
Hydrophobic surface: 294.253	Hydrophilic surface: 189.451

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02681395
PUBCHEM-ZINC00424181