MMsINC Database Search


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MMsINC code: MMs00673211

Type: Neutral
Formula: C₁₇H₁₀BrNO₄

SMILES:

Brc1c2c(ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C17H10BrNO4/c18-16-14-4-2-1-3-11(14)7-10-15(16)23-17(20)12-5-8-13(9-6-12)19(21)22/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.872 kcal/mol

Physical Properties
Molecular Weight: 372.174 g/mol	logS: -7.25744	SlogP: 4.7297	Reactive groups: 0

Topological Properties
Globularity: 0.0500443	Sterimol/B1: 3.65943	Sterimol/B2: 3.75302	Sterimol/B3: 3.91355
Sterimol/B4: 4.75354	Sterimol/L: 17.6701

Surface and Volume Properties
Accessible surface: 542.585	Positive charged surface: 200.787	Negative charged surface: 330.727	Volume: 290
Hydrophobic surface: 434.082	Hydrophilic surface: 108.503

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.