MMsINC Database Search


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MMsINC code: MMs02997462

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1c(OCc2ccccc2)c(OC)ccc1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5043 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.35004	SlogP: 4.1156	Reactive groups: 1

Topological Properties
Globularity: 0.0207301	Sterimol/B1: 2.36623	Sterimol/B2: 2.45141	Sterimol/B3: 2.94543
Sterimol/B4: 8.55019	Sterimol/L: 14.5163

Surface and Volume Properties
Accessible surface: 501.677	Positive charged surface: 282.02	Negative charged surface: 219.657	Volume: 269
Hydrophobic surface: 428.116	Hydrophilic surface: 73.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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.