MMsINC Database Search


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MMsINC code: MMs00448477

Type: Neutral
Formula: C₁₁H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C11H12BrNO3/c1-7(11(15)16-2)13-10(14)8-3-5-9(12)6-4-8/h3-7H,1-2H3,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8766 kcal/mol

Physical Properties
Molecular Weight: 286.125 g/mol	logS: -3.35678	SlogP: 1.7404	Reactive groups: 0

Topological Properties
Globularity: 0.0493693	Sterimol/B1: 2.27996	Sterimol/B2: 2.3788	Sterimol/B3: 3.95732
Sterimol/B4: 5.65148	Sterimol/L: 15.932

Surface and Volume Properties
Accessible surface: 472.982	Positive charged surface: 250.738	Negative charged surface: 222.244	Volume: 229.75
Hydrophobic surface: 382.49	Hydrophilic surface: 90.492

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