MMsINC Database Search


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MMsINC code: MMs02804444

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

BrCc1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3541 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.27025	SlogP: 4.6933	Reactive groups: 1

Topological Properties
Globularity: 0.0797547	Sterimol/B1: 3.60152	Sterimol/B2: 3.6856	Sterimol/B3: 3.73729
Sterimol/B4: 5.0358	Sterimol/L: 14.722

Surface and Volume Properties
Accessible surface: 486.525	Positive charged surface: 236.523	Negative charged surface: 250.002	Volume: 241.75
Hydrophobic surface: 377.055	Hydrophilic surface: 109.47

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.