MMsINC Database Search


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MMsINC code: MMs00723562

Type: Neutral
Formula: C₁₀H₁₃BrO₂

SMILES:

Brc1cc(CO)c(OCCC)cc1

InChI:

InChI=1/C10H13BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6,12H,2,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2411 kcal/mol

Physical Properties
Molecular Weight: 245.116 g/mol	logS: -2.82565	SlogP: 2.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0301186	Sterimol/B1: 2.37687	Sterimol/B2: 2.3809	Sterimol/B3: 4.77564
Sterimol/B4: 4.77707	Sterimol/L: 13.352

Surface and Volume Properties
Accessible surface: 438.151	Positive charged surface: 251.132	Negative charged surface: 187.019	Volume: 203.875
Hydrophobic surface: 357.374	Hydrophilic surface: 80.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.