MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00605317

Type: Neutral
Formula: C₁₂H₁₄BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)C1CC1)C

InChI:

InChI=1/C12H14BrNO/c1-8(14-12(15)10-2-3-10)9-4-6-11(13)7-5-9/h4-8,10H,2-3H2,1H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5533 kcal/mol

Physical Properties
Molecular Weight: 268.154 g/mol	logS: -3.25747	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.117893	Sterimol/B1: 2.16011	Sterimol/B2: 2.47894	Sterimol/B3: 4.31467
Sterimol/B4: 6.39558	Sterimol/L: 14.6883

Surface and Volume Properties
Accessible surface: 470.713	Positive charged surface: 231.848	Negative charged surface: 238.866	Volume: 230.375
Hydrophobic surface: 375.281	Hydrophilic surface: 95.432

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.