MMsINC Database Search


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MMsINC code: MMs00080010

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C15H13BrO2/c1-10-7-11(2)9-14(8-10)18-15(17)12-3-5-13(16)6-4-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4258 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -5.53717	SlogP: 4.28514	Reactive groups: 0

Topological Properties
Globularity: 0.0656413	Sterimol/B1: 2.07977	Sterimol/B2: 3.15678	Sterimol/B3: 3.9392
Sterimol/B4: 7.15438	Sterimol/L: 15.801

Surface and Volume Properties
Accessible surface: 513.889	Positive charged surface: 245.287	Negative charged surface: 268.602	Volume: 260.625
Hydrophobic surface: 484.008	Hydrophilic surface: 29.881

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.