MMsINC Database Search


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MMsINC code: MMs01301932

Type: Neutral
Formula: C₁₁H₁₂BrNO₄

SMILES:

BrC(Cc1ccccc1[N+](=O)[O-])C(OCC)=O

InChI:

InChI=1/C11H12BrNO4/c1-2-17-11(14)9(12)7-8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7101 kcal/mol

Physical Properties
Molecular Weight: 302.124 g/mol	logS: -4.03905	SlogP: 2.88377	Reactive groups: 0

Topological Properties
Globularity: 0.0474017	Sterimol/B1: 3.51173	Sterimol/B2: 3.51406	Sterimol/B3: 4.32624
Sterimol/B4: 4.75338	Sterimol/L: 14.613

Surface and Volume Properties
Accessible surface: 468.33	Positive charged surface: 214.946	Negative charged surface: 253.384	Volume: 233.25
Hydrophobic surface: 284.195	Hydrophilic surface: 184.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.