MMsINC Database Search


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MMsINC code: MMs02331984

Type: Neutral
Formula: C₁₂H₁₄BrNO₂

SMILES:

Br\C(=C\C)\C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C12H14BrNO2/c1-3-11(13)12(15)14-9-5-7-10(8-6-9)16-4-2/h3,5-8H,4H2,1-2H3,(H,14,15)/b11-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5758 kcal/mol

Physical Properties
Molecular Weight: 284.153 g/mol	logS: -3.63682	SlogP: 3.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0161841	Sterimol/B1: 2.4947	Sterimol/B2: 2.54161	Sterimol/B3: 3.08449
Sterimol/B4: 5.18549	Sterimol/L: 16.0291

Surface and Volume Properties
Accessible surface: 483.418	Positive charged surface: 265.189	Negative charged surface: 218.229	Volume: 238.375
Hydrophobic surface: 402.615	Hydrophilic surface: 80.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.