MMsINC Database Search


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MMsINC code: MMs01503065

Type: Neutral
Formula: C₁₃H₇BrClNO₄

SMILES:

Brc1ccc(OC(=O)c2cc([N+](=O)[O-])c(Cl)cc2)cc1

InChI:

InChI=1/C13H7BrClNO4/c14-9-2-4-10(5-3-9)20-13(17)8-1-6-11(15)12(7-8)16(18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3532 kcal/mol

Physical Properties
Molecular Weight: 356.559 g/mol	logS: -6.11385	SlogP: 4.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0542234	Sterimol/B1: 2.27447	Sterimol/B2: 4.09628	Sterimol/B3: 4.29098
Sterimol/B4: 4.59482	Sterimol/L: 16.7352

Surface and Volume Properties
Accessible surface: 507.475	Positive charged surface: 160.221	Negative charged surface: 347.255	Volume: 257.75
Hydrophobic surface: 405.928	Hydrophilic surface: 101.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.