MMsINC Database Search


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MMsINC code: MMs00591201

Type: Neutral
Formula: C₁₂H₁₆BrNO

SMILES:

Brc1cc(ccc1C)C(=O)N(CC)CC

InChI:

InChI=1/C12H16BrNO/c1-4-14(5-2)12(15)10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3557 kcal/mol

Physical Properties
Molecular Weight: 270.17 g/mol	logS: -3.3303	SlogP: 3.23952	Reactive groups: 0

Topological Properties
Globularity: 0.0607274	Sterimol/B1: 2.4615	Sterimol/B2: 3.07961	Sterimol/B3: 3.67533
Sterimol/B4: 5.9363	Sterimol/L: 13.164

Surface and Volume Properties
Accessible surface: 442.401	Positive charged surface: 241.805	Negative charged surface: 200.596	Volume: 235.25
Hydrophobic surface: 374.41	Hydrophilic surface: 67.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.