MMsINC Database Search


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

MMsINC code: MMs02294104

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

Brc1ccccc1Cc1cc(ccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9615 kcal/mol

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

Topological Properties
Globularity: 0.132066	Sterimol/B1: 2.84926	Sterimol/B2: 3.44074	Sterimol/B3: 3.97398
Sterimol/B4: 6.02814	Sterimol/L: 12.4116

Surface and Volume Properties
Accessible surface: 437.167	Positive charged surface: 230.334	Negative charged surface: 206.833	Volume: 237
Hydrophobic surface: 402.922	Hydrophilic surface: 34.245

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.