MMsINC Database Search


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MMsINC code: MMs02299083

Type: Neutral
Formula: C₁₁H₁₂BrNO₄

SMILES:

BrC(CCC)C(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C11H12BrNO4/c1-2-3-10(12)11(14)17-9-6-4-8(5-7-9)13(15)16/h4-7,10H,2-3H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6773 kcal/mol

Physical Properties
Molecular Weight: 302.124 g/mol	logS: -4.659	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0428986	Sterimol/B1: 2.53108	Sterimol/B2: 2.8568	Sterimol/B3: 3.74017
Sterimol/B4: 5.7833	Sterimol/L: 15.8254

Surface and Volume Properties
Accessible surface: 483.484	Positive charged surface: 210.657	Negative charged surface: 272.827	Volume: 234
Hydrophobic surface: 273.337	Hydrophilic surface: 210.147

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.