MMsINC Database Search


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MMsINC code: MMs00609644

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1cc(ccc1C)C(Oc1ccc(cc1C)C)=O

InChI:

InChI=1/C16H15BrO2/c1-10-4-7-15(12(3)8-10)19-16(18)13-6-5-11(2)14(17)9-13/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1734 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -5.38419	SlogP: 4.59356	Reactive groups: 0

Topological Properties
Globularity: 0.0665914	Sterimol/B1: 3.52372	Sterimol/B2: 3.66507	Sterimol/B3: 4.95276
Sterimol/B4: 5.18984	Sterimol/L: 16.0399

Surface and Volume Properties
Accessible surface: 527.581	Positive charged surface: 259.38	Negative charged surface: 268.201	Volume: 275.875
Hydrophobic surface: 503.643	Hydrophilic surface: 23.938

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.