MMsINC Database Search


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MMsINC code: MMs02704708

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(ccc1COc1c(cccc1C)C)C(OC)=O

InChI:

InChI=1/C17H17BrO3/c1-11-5-4-6-12(2)16(11)21-10-14-8-7-13(9-15(14)18)17(19)20-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.007 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -4.99622	SlogP: 4.69794	Reactive groups: 0

Topological Properties
Globularity: 0.0645028	Sterimol/B1: 2.24334	Sterimol/B2: 3.47372	Sterimol/B3: 5.68808
Sterimol/B4: 7.25828	Sterimol/L: 17.4815

Surface and Volume Properties
Accessible surface: 563.138	Positive charged surface: 311.107	Negative charged surface: 252.031	Volume: 304.5
Hydrophobic surface: 521.569	Hydrophilic surface: 41.569

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.