MMsINC Database Search


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MMsINC code: MMs03195209

Type: Neutral
Formula: C₂₀H₁₅BrO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H15BrO2/c1-14-2-4-16(5-3-14)20-13-11-18(23-20)10-12-19(22)15-6-8-17(21)9-7-15/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8688 kcal/mol

Physical Properties
Molecular Weight: 367.242 g/mol	logS: -7.67457	SlogP: 5.91362	Reactive groups: 1

Topological Properties
Globularity: 0.00208008	Sterimol/B1: 2.16944	Sterimol/B2: 2.5123	Sterimol/B3: 3.69876
Sterimol/B4: 8.19995	Sterimol/L: 17.8122

Surface and Volume Properties
Accessible surface: 610.934	Positive charged surface: 265.149	Negative charged surface: 345.785	Volume: 323
Hydrophobic surface: 573.094	Hydrophilic surface: 37.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.