MMsINC Database Search


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MMsINC code: MMs02344614

Type: Neutral
Formula: C₁₂H₁₅BrO

SMILES:

BrCC\C=C(/C)\c1ccc(OC)cc1

InChI:

InChI=1/C12H15BrO/c1-10(4-3-9-13)11-5-7-12(14-2)8-6-11/h4-8H,3,9H2,1-2H3/b10-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.982 kcal/mol

Physical Properties
Molecular Weight: 255.155 g/mol	logS: -3.53394	SlogP: 3.8835	Reactive groups: 1

Topological Properties
Globularity: 0.115866	Sterimol/B1: 2.31113	Sterimol/B2: 2.56626	Sterimol/B3: 4.11049
Sterimol/B4: 8.52706	Sterimol/L: 12.0951

Surface and Volume Properties
Accessible surface: 457.659	Positive charged surface: 271.52	Negative charged surface: 186.138	Volume: 228.75
Hydrophobic surface: 345.371	Hydrophilic surface: 112.288

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.