MMsINC Database Search


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MMsINC code: MMs02131272

Type: Neutral
Formula: C₁₁H₁₂BrNO₃

SMILES:

Brc1cc(\C=C(\[N+](=O)[O-])/C)c(OCC)cc1

InChI:

InChI=1/C11H12BrNO3/c1-3-16-11-5-4-10(12)7-9(11)6-8(2)13(14)15/h4-7H,3H2,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0004 kcal/mol

Physical Properties
Molecular Weight: 286.125 g/mol	logS: -4.16586	SlogP: 3.4853	Reactive groups: 1

Topological Properties
Globularity: 0.0653317	Sterimol/B1: 2.88032	Sterimol/B2: 3.06533	Sterimol/B3: 3.4418
Sterimol/B4: 8.18084	Sterimol/L: 12.161

Surface and Volume Properties
Accessible surface: 461.429	Positive charged surface: 206.333	Negative charged surface: 255.096	Volume: 226.125
Hydrophobic surface: 355.293	Hydrophilic surface: 106.136

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.