MMsINC Database Search


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MMsINC code: MMs03307238

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6232 kcal/mol

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

Topological Properties
Globularity: 0.0289366	Sterimol/B1: 2.73782	Sterimol/B2: 2.90577	Sterimol/B3: 3.0241
Sterimol/B4: 5.6168	Sterimol/L: 16.0964

Surface and Volume Properties
Accessible surface: 480.352	Positive charged surface: 208.856	Negative charged surface: 271.496	Volume: 233
Hydrophobic surface: 273.341	Hydrophilic surface: 207.011

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.