MMsINC Database Search


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

MMsINC code: MMs02339561

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

Brc1cc(ccc1)Cc1cc(ccc1O)C

InChI:

InChI=1/C14H13BrO/c1-10-5-6-14(16)12(7-10)8-11-3-2-4-13(15)9-11/h2-7,9,16H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7164 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.39017	SlogP: 4.05389	Reactive groups: 0

Topological Properties
Globularity: 0.132986	Sterimol/B1: 2.78305	Sterimol/B2: 4.02897	Sterimol/B3: 4.06858
Sterimol/B4: 6.15837	Sterimol/L: 12.4165

Surface and Volume Properties
Accessible surface: 465.062	Positive charged surface: 229.478	Negative charged surface: 235.584	Volume: 239
Hydrophobic surface: 431.496	Hydrophilic surface: 33.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.