MMsINC Database Search


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MMsINC code: MMs02191194

Type: Neutral
Formula: C₁₆H₁₅BrO₃

SMILES:

Brc1ccc(cc1)CC(=O)c1cc(CC)c(O)cc1O

InChI:

InChI=1/C16H15BrO3/c1-2-11-8-13(16(20)9-14(11)18)15(19)7-10-3-5-12(17)6-4-10/h3-6,8-9,18,20H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7134 kcal/mol

Physical Properties
Molecular Weight: 335.197 g/mol	logS: -4.56134	SlogP: 3.84804	Reactive groups: 0

Topological Properties
Globularity: 0.0700862	Sterimol/B1: 2.3434	Sterimol/B2: 3.1618	Sterimol/B3: 4.14856
Sterimol/B4: 6.92377	Sterimol/L: 16.2696

Surface and Volume Properties
Accessible surface: 537.264	Positive charged surface: 277.885	Negative charged surface: 259.379	Volume: 281.625
Hydrophobic surface: 412.757	Hydrophilic surface: 124.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.