MMsINC Database Search


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MMsINC code: MMs03200808

Type: Neutral
Formula: C₁₆H₁₂Br₂O

SMILES:

Brc1ccc(cc1)C(O)(CC#C)c1ccc(Br)cc1

InChI:

InChI=1/C16H12Br2O/c1-2-11-16(19,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h1,3-10,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5604 kcal/mol

Physical Properties
Molecular Weight: 380.079 g/mol	logS: -5.90515	SlogP: 4.78231	Reactive groups: 0

Topological Properties
Globularity: 0.294631	Sterimol/B1: 2.077	Sterimol/B2: 2.9123	Sterimol/B3: 4.49317
Sterimol/B4: 8.48961	Sterimol/L: 14.2331

Surface and Volume Properties
Accessible surface: 522.216	Positive charged surface: 173.51	Negative charged surface: 348.706	Volume: 288.125
Hydrophobic surface: 489.045	Hydrophilic surface: 33.171

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

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Ions/Tautomers related molecules: no related molecules available.