MMsINC Database Search


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MMsINC code: MMs02333312

Type: Neutral
Formula: C₁₃H₈BrNO₅

SMILES:

Brc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2O)cc1

InChI:

InChI=1/C13H8BrNO5/c14-8-1-4-10(5-2-8)20-13(17)11-7-9(15(18)19)3-6-12(11)16/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3977 kcal/mol

Physical Properties
Molecular Weight: 338.113 g/mol	logS: -5.01761	SlogP: 3.2821	Reactive groups: 0

Topological Properties
Globularity: 0.064764	Sterimol/B1: 2.42051	Sterimol/B2: 4.48191	Sterimol/B3: 4.56868
Sterimol/B4: 5.12636	Sterimol/L: 16.0401

Surface and Volume Properties
Accessible surface: 503.808	Positive charged surface: 192.148	Negative charged surface: 311.66	Volume: 248.75
Hydrophobic surface: 353.134	Hydrophilic surface: 150.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.