MMsINC Database Search


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MMsINC code: MMs00845365

Type: Neutral
Formula: C₁₄H₁₀BrNO₄

SMILES:

Brc1cc(C(OC)=O)c(OC(=O)c2cccnc2)cc1

InChI:

InChI=1/C14H10BrNO4/c1-19-14(18)11-7-10(15)4-5-12(11)20-13(17)9-3-2-6-16-8-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6265 kcal/mol

Physical Properties
Molecular Weight: 336.141 g/mol	logS: -3.71292	SlogP: 2.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0809244	Sterimol/B1: 2.25667	Sterimol/B2: 3.58606	Sterimol/B3: 3.59468
Sterimol/B4: 8.75793	Sterimol/L: 15.4245

Surface and Volume Properties
Accessible surface: 514.611	Positive charged surface: 293.615	Negative charged surface: 220.996	Volume: 264.25
Hydrophobic surface: 448.491	Hydrophilic surface: 66.12

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.