MMsINC Database Search


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MMsINC code: MMs02635680

Type: Neutral
Formula: C₁₅H₂₀BrNO₂

SMILES:

Brc1cc(\C=C\C(=O)NC(C)(C)C)c(OCC)cc1

InChI:

InChI=1/C15H20BrNO2/c1-5-19-13-8-7-12(16)10-11(13)6-9-14(18)17-15(2,3)4/h6-10H,5H2,1-4H3,(H,17,18)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0456 kcal/mol

Physical Properties
Molecular Weight: 326.234 g/mol	logS: -4.48644	SlogP: 3.7757	Reactive groups: 0

Topological Properties
Globularity: 0.0385133	Sterimol/B1: 1.969	Sterimol/B2: 3.62283	Sterimol/B3: 3.62591
Sterimol/B4: 10.2876	Sterimol/L: 14.7058

Surface and Volume Properties
Accessible surface: 566.484	Positive charged surface: 314.866	Negative charged surface: 251.619	Volume: 292.125
Hydrophobic surface: 457.025	Hydrophilic surface: 109.459

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.