MMsINC Database Search


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MMsINC code: MMs00487806

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1cc(cc(OC)c1OCc1ccccc1)C=O

InChI:

InChI=1/C15H13BrO3/c1-18-14-8-12(9-17)7-13(16)15(14)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)=76.4647 kcal/mol

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

Topological Properties
Globularity: 0.0188961	Sterimol/B1: 2.41328	Sterimol/B2: 2.4977	Sterimol/B3: 2.94464
Sterimol/B4: 8.44283	Sterimol/L: 15.2096

Surface and Volume Properties
Accessible surface: 508.234	Positive charged surface: 284.786	Negative charged surface: 223.449	Volume: 269.5
Hydrophobic surface: 432.566	Hydrophilic surface: 75.668

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.