MMsINC Database Search


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MMsINC code: MMs02692403

Type: Neutral
Formula: C₁₇H₁₅BrO₂

SMILES:

Brc1cc(ccc1OC(=O)\C=C\c1ccccc1)CC

InChI:

InChI=1/C17H15BrO2/c1-2-13-8-10-16(15(18)12-13)20-17(19)11-9-14-6-4-3-5-7-14/h3-12H,2H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3352 kcal/mol

Physical Properties
Molecular Weight: 331.209 g/mol	logS: -6.08429	SlogP: 4.63027	Reactive groups: 0

Topological Properties
Globularity: 0.0384572	Sterimol/B1: 2.6145	Sterimol/B2: 3.50384	Sterimol/B3: 4.94782
Sterimol/B4: 5.03084	Sterimol/L: 18.1891

Surface and Volume Properties
Accessible surface: 559.492	Positive charged surface: 266.456	Negative charged surface: 293.036	Volume: 290.375
Hydrophobic surface: 504.443	Hydrophilic surface: 55.049

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.