MMsINC Database Search


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MMsINC code: MMs02315801

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1cc(ccc1)C(Oc1ccccc1C(C)C)=O

InChI:

InChI=1/C16H15BrO2/c1-11(2)14-8-3-4-9-15(14)19-16(18)12-6-5-7-13(17)10-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0729 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -5.78024	SlogP: 4.7917	Reactive groups: 0

Topological Properties
Globularity: 0.152976	Sterimol/B1: 2.48765	Sterimol/B2: 3.94972	Sterimol/B3: 5.01553
Sterimol/B4: 7.25602	Sterimol/L: 14.0155

Surface and Volume Properties
Accessible surface: 516.735	Positive charged surface: 249.174	Negative charged surface: 267.561	Volume: 277.875
Hydrophobic surface: 455.355	Hydrophilic surface: 61.38

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.