MMsINC Database Search


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MMsINC code: MMs00844925

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1ccc(OC(=O)c2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1369 kcal/mol

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

Topological Properties
Globularity: 0.0510971	Sterimol/B1: 3.19803	Sterimol/B2: 3.37295	Sterimol/B3: 3.60373
Sterimol/B4: 4.88903	Sterimol/L: 16.5209

Surface and Volume Properties
Accessible surface: 510.82	Positive charged surface: 235.943	Negative charged surface: 274.877	Volume: 260.875
Hydrophobic surface: 479.476	Hydrophilic surface: 31.344

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.