MMsINC Database Search


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MMsINC code: MMs01333890

Type: Neutral
Formula: C₁₇H₁₇BrO₂

SMILES:

Brc1cc(C(=O)CC)c(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H17BrO2/c1-3-16(19)15-10-14(18)8-9-17(15)20-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9074 kcal/mol

Physical Properties
Molecular Weight: 333.225 g/mol	logS: -5.28151	SlogP: 5.19562	Reactive groups: 0

Topological Properties
Globularity: 0.0620927	Sterimol/B1: 2.18859	Sterimol/B2: 3.61626	Sterimol/B3: 3.61926
Sterimol/B4: 9.12668	Sterimol/L: 16.3039

Surface and Volume Properties
Accessible surface: 564.939	Positive charged surface: 299.433	Negative charged surface: 265.506	Volume: 295.125
Hydrophobic surface: 513.97	Hydrophilic surface: 50.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.