MMsINC Database Search


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MMsINC code: MMs00000932

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

Brc1ccccc1C(N)CC(OCC)=O

InChI:

InChI=1/C11H14BrNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3741 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -2.75749	SlogP: 2.4976	Reactive groups: 1

Topological Properties
Globularity: 0.0721577	Sterimol/B1: 2.42116	Sterimol/B2: 4.2073	Sterimol/B3: 4.30455
Sterimol/B4: 4.42697	Sterimol/L: 14.7545

Surface and Volume Properties
Accessible surface: 456.514	Positive charged surface: 255.028	Negative charged surface: 201.486	Volume: 225.75
Hydrophobic surface: 353.369	Hydrophilic surface: 103.145

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.