MMsINC Database Search


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MMsINC code: MMs03446599

Type: Neutral
Formula: C₁₇H₁₉BrO₂

SMILES:

BrCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C17H19BrO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2,11H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.93 kcal/mol

Physical Properties
Molecular Weight: 335.241 g/mol	logS: -4.52391	SlogP: 4.7701	Reactive groups: 1

Topological Properties
Globularity: 0.142579	Sterimol/B1: 2.33541	Sterimol/B2: 2.45505	Sterimol/B3: 4.92709
Sterimol/B4: 5.71489	Sterimol/L: 15.4181

Surface and Volume Properties
Accessible surface: 496.227	Positive charged surface: 301.101	Negative charged surface: 195.127	Volume: 289.125
Hydrophobic surface: 327.181	Hydrophilic surface: 169.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.