MMsINC Database Search


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MMsINC code: MMs00009545

Type: Neutral
Formula: C₁₀H₁₃BrO

SMILES:

BrCCCOc1cc(ccc1)C

InChI:

InChI=1/C10H13BrO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.174 kcal/mol

Physical Properties
Molecular Weight: 229.117 g/mol	logS: -3.20448	SlogP: 3.15882	Reactive groups: 1

Topological Properties
Globularity: 0.0247495	Sterimol/B1: 2.37769	Sterimol/B2: 2.42969	Sterimol/B3: 2.51232
Sterimol/B4: 5.52029	Sterimol/L: 14.5836

Surface and Volume Properties
Accessible surface: 429.288	Positive charged surface: 228.901	Negative charged surface: 200.387	Volume: 196.625
Hydrophobic surface: 328.241	Hydrophilic surface: 101.047

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.