MMsINC Database Search


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MMsINC code: MMs01355329

Type: Neutral
Formula: C₁₄H₁₂BrNO₄

SMILES:

Brc1ccc(OCCOC(=O)c2ccc[n+]([O-])c2)cc1

InChI:

InChI=1/C14H12BrNO4/c15-12-3-5-13(6-4-12)19-8-9-20-14(17)11-2-1-7-16(18)10-11/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1025 kcal/mol

Physical Properties
Molecular Weight: 338.157 g/mol	logS: -3.77687	SlogP: 2.3183	Reactive groups: 0

Topological Properties
Globularity: 0.0454887	Sterimol/B1: 3.29838	Sterimol/B2: 3.34675	Sterimol/B3: 4.51644
Sterimol/B4: 4.91254	Sterimol/L: 17.4577

Surface and Volume Properties
Accessible surface: 545.263	Positive charged surface: 240.859	Negative charged surface: 304.404	Volume: 271.875
Hydrophobic surface: 459.813	Hydrophilic surface: 85.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.