MMsINC Database Search


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MMsINC code: MMs02320129

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1cc(ccc1OC(=O)CC)-c1ccccc1

InChI:

InChI=1/C15H13BrO2/c1-2-15(17)18-14-9-8-12(10-13(14)16)11-6-4-3-5-7-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7117 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -5.45694	SlogP: 4.4315	Reactive groups: 0

Topological Properties
Globularity: 0.0340572	Sterimol/B1: 2.14789	Sterimol/B2: 3.67242	Sterimol/B3: 4.13234
Sterimol/B4: 4.95101	Sterimol/L: 16.359

Surface and Volume Properties
Accessible surface: 503.783	Positive charged surface: 228.527	Negative charged surface: 263.607	Volume: 258.875
Hydrophobic surface: 454.972	Hydrophilic surface: 48.811

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.