MMsINC Database Search


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MMsINC code: MMs02550646

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

Brc1cc(OCc2ccccc2C)ccc1

InChI:

InChI=1/C14H13BrO/c1-11-5-2-3-6-12(11)10-16-14-8-4-7-13(15)9-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4624 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.76747	SlogP: 4.60292	Reactive groups: 0

Topological Properties
Globularity: 0.0103376	Sterimol/B1: 2.37702	Sterimol/B2: 2.51218	Sterimol/B3: 2.90073
Sterimol/B4: 6.75258	Sterimol/L: 13.9964

Surface and Volume Properties
Accessible surface: 471.507	Positive charged surface: 213.461	Negative charged surface: 258.045	Volume: 241.375
Hydrophobic surface: 467.777	Hydrophilic surface: 3.73

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.