MMsINC Database Search


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MMsINC code: MMs00615567

Type: Neutral
Formula: C₁₂H₁₆BrNO

SMILES:

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

InChI:

InChI=1/C12H16BrNO/c1-3-4-12(15)14-9(2)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4574 kcal/mol

Physical Properties
Molecular Weight: 270.17 g/mol	logS: -3.67296	SlogP: 3.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0831083	Sterimol/B1: 3.10937	Sterimol/B2: 3.44392	Sterimol/B3: 3.79754
Sterimol/B4: 5.04047	Sterimol/L: 15.8142

Surface and Volume Properties
Accessible surface: 474.668	Positive charged surface: 259.658	Negative charged surface: 215.01	Volume: 238.625
Hydrophobic surface: 397.382	Hydrophilic surface: 77.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.