MMsINC Database Search


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MMsINC code: MMs01911003

Type: Neutral
Formula: C₂₀H₁₅BrO₃

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccccc1OC

InChI:

InChI=1/C20H15BrO3/c1-23-19-5-3-2-4-17(19)20-13-11-16(24-20)10-12-18(22)14-6-8-15(21)9-7-14/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5841 kcal/mol

Physical Properties
Molecular Weight: 383.241 g/mol	logS: -7.25103	SlogP: 5.6138	Reactive groups: 1

Topological Properties
Globularity: 0.0571829	Sterimol/B1: 2.16805	Sterimol/B2: 3.01881	Sterimol/B3: 5.46576
Sterimol/B4: 8.24784	Sterimol/L: 16.7257

Surface and Volume Properties
Accessible surface: 625.603	Positive charged surface: 309.399	Negative charged surface: 316.204	Volume: 327
Hydrophobic surface: 584.8	Hydrophilic surface: 40.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.