MMsINC Database Search


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MMsINC code: MMs02180287

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8992 kcal/mol

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

Topological Properties
Globularity: 0.156832	Sterimol/B1: 2.70033	Sterimol/B2: 3.75192	Sterimol/B3: 4.7668
Sterimol/B4: 5.96716	Sterimol/L: 13.39

Surface and Volume Properties
Accessible surface: 465.089	Positive charged surface: 207.343	Negative charged surface: 257.746	Volume: 244.625
Hydrophobic surface: 397.763	Hydrophilic surface: 67.326

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

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Ions/Tautomers related molecules: no related molecules available.