MMsINC Database Search


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

MMsINC code: MMs02180288

Type: Neutral
Formula: C₁₄H₁₃BrO₂

SMILES:

Brc1ccc(cc1)C(O)c1cc(ccc1O)C

InChI:

InChI=1/C14H13BrO2/c1-9-2-7-13(16)12(8-9)14(17)10-3-5-11(15)6-4-10/h2-8,14,16-17H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5202 kcal/mol

Physical Properties
Molecular Weight: 293.16 g/mol	logS: -4.12616	SlogP: 3.64032	Reactive groups: 0

Topological Properties
Globularity: 0.160736	Sterimol/B1: 2.64422	Sterimol/B2: 3.82224	Sterimol/B3: 4.65346
Sterimol/B4: 6.24773	Sterimol/L: 13.6329

Surface and Volume Properties
Accessible surface: 466.765	Positive charged surface: 214.695	Negative charged surface: 252.07	Volume: 246.5
Hydrophobic surface: 395.722	Hydrophilic surface: 71.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.