MMsINC Database Search


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MMsINC code: MMs02694643

Type: Neutral
Formula: C₁₇H₁₇BrO₂

SMILES:

Brc1cc(ccc1C)C(Oc1ccccc1C(C)C)=O

InChI:

InChI=1/C17H17BrO2/c1-11(2)14-6-4-5-7-16(14)20-17(19)13-9-8-12(3)15(18)10-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7208 kcal/mol

Physical Properties
Molecular Weight: 333.225 g/mol	logS: -5.94071	SlogP: 5.10012	Reactive groups: 0

Topological Properties
Globularity: 0.110596	Sterimol/B1: 4.03232	Sterimol/B2: 4.52752	Sterimol/B3: 4.82802
Sterimol/B4: 5.24627	Sterimol/L: 15.0174

Surface and Volume Properties
Accessible surface: 541.992	Positive charged surface: 274.622	Negative charged surface: 267.37	Volume: 293.625
Hydrophobic surface: 480.38	Hydrophilic surface: 61.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.