MMsINC Database Search


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MMsINC code: MMs00534225

Type: Neutral
Formula: C₁₇H₁₅BrO₃

SMILES:

Brc1cc(cc(OC)c1OC\C=C\c1ccccc1)C=O

InChI:

InChI=1/C17H15BrO3/c1-20-16-11-14(12-19)10-15(18)17(16)21-9-5-8-13-6-3-2-4-7-13/h2-8,10-12H,9H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5238 kcal/mol

Physical Properties
Molecular Weight: 347.208 g/mol	logS: -4.85586	SlogP: 4.3624	Reactive groups: 1

Topological Properties
Globularity: 0.0320241	Sterimol/B1: 2.31568	Sterimol/B2: 2.45661	Sterimol/B3: 3.68864
Sterimol/B4: 8.57664	Sterimol/L: 17.6644

Surface and Volume Properties
Accessible surface: 573.242	Positive charged surface: 312.939	Negative charged surface: 260.303	Volume: 299
Hydrophobic surface: 485.18	Hydrophilic surface: 88.062

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.