MMsINC Database Search


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MMsINC code: MMs00556614

Type: Neutral
Formula: C₁₃H₁₁BrN₂O₄

SMILES:

BrCCOc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H11BrN2O4/c14-5-6-20-9-3-1-8(2-4-9)7-10-11(17)15-13(19)16-12(10)18/h1-4,7H,5-6H2,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0526 kcal/mol

Physical Properties
Molecular Weight: 339.145 g/mol	logS: -3.95501	SlogP: 1.2097	Reactive groups: 1

Topological Properties
Globularity: 0.037674	Sterimol/B1: 2.25966	Sterimol/B2: 2.38724	Sterimol/B3: 3.57654
Sterimol/B4: 6.21194	Sterimol/L: 16.0071

Surface and Volume Properties
Accessible surface: 506.072	Positive charged surface: 263.271	Negative charged surface: 242.801	Volume: 256.375
Hydrophobic surface: 229.045	Hydrophilic surface: 277.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.