MMsINC Database Search


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MMsINC code: MMs00626281

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1ccc(cc1)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C15H13BrO3/c1-10-3-2-4-13(14(10)17)15(18)19-9-11-5-7-12(16)8-6-11/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3146 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.42342	SlogP: 4.08652	Reactive groups: 0

Topological Properties
Globularity: 0.0562714	Sterimol/B1: 3.57784	Sterimol/B2: 3.61802	Sterimol/B3: 3.7356
Sterimol/B4: 5.00233	Sterimol/L: 16.9642

Surface and Volume Properties
Accessible surface: 526.633	Positive charged surface: 263.596	Negative charged surface: 263.038	Volume: 266.25
Hydrophobic surface: 455.004	Hydrophilic surface: 71.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.