MMsINC Database Search


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MMsINC code: MMs03104038

Type: Neutral
Formula: C₁₀H₁₇BrO

SMILES:

BrCC1(C2CC(O)C1(CC2)C)C

InChI:

InChI=1/C10H17BrO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,12H,3-6H2,1-2H3/t7-,8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4197 kcal/mol

Physical Properties
Molecular Weight: 233.149 g/mol	logS: -2.3305	SlogP: 2.5685	Reactive groups: 1

Topological Properties
Globularity: 0.861443	Sterimol/B1: 2.33187	Sterimol/B2: 2.82072	Sterimol/B3: 5.5857
Sterimol/B4: 6.89669	Sterimol/L: 8.68599

Surface and Volume Properties
Accessible surface: 370.195	Positive charged surface: 219.716	Negative charged surface: 150.479	Volume: 200.25
Hydrophobic surface: 219.748	Hydrophilic surface: 150.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.