MMsINC Database Search


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MMsINC code: MMs02893223

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1ccc(cc1)CC(=O)c1ccc(OC)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7079 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.29798	SlogP: 3.58867	Reactive groups: 0

Topological Properties
Globularity: 0.0586333	Sterimol/B1: 2.31862	Sterimol/B2: 3.58242	Sterimol/B3: 3.67594
Sterimol/B4: 5.46584	Sterimol/L: 17.7722

Surface and Volume Properties
Accessible surface: 515.196	Positive charged surface: 279.407	Negative charged surface: 235.789	Volume: 265
Hydrophobic surface: 441.819	Hydrophilic surface: 73.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.