MMsINC Database Search


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MMsINC code: MMs02683637

Type: Neutral
Formula: C₁₃H₁₈BrNO

SMILES:

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

InChI:

InChI=1/C13H18BrNO/c1-9(15-12(16)13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5864 kcal/mol

Physical Properties
Molecular Weight: 284.197 g/mol	logS: -3.56128	SlogP: 3.7679	Reactive groups: 0

Topological Properties
Globularity: 0.139248	Sterimol/B1: 2.15622	Sterimol/B2: 2.42773	Sterimol/B3: 4.50825
Sterimol/B4: 6.44721	Sterimol/L: 14.5093

Surface and Volume Properties
Accessible surface: 488.928	Positive charged surface: 249.646	Negative charged surface: 239.282	Volume: 254
Hydrophobic surface: 394.729	Hydrophilic surface: 94.199

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.