MMsINC Database Search


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MMsINC code: MMs00600223

Type: Neutral
Formula: C₁₂H₁₅BrO₃

SMILES:

Brc1cc(ccc1OC(OCC(C)C)=O)C

InChI:

InChI=1/C12H15BrO3/c1-8(2)7-15-12(14)16-11-5-4-9(3)6-10(11)13/h4-6,8H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2452 kcal/mol

Physical Properties
Molecular Weight: 287.153 g/mol	logS: -4.10292	SlogP: 3.92892	Reactive groups: 0

Topological Properties
Globularity: 0.044132	Sterimol/B1: 2.59341	Sterimol/B2: 3.59671	Sterimol/B3: 3.61906
Sterimol/B4: 4.79796	Sterimol/L: 15.5741

Surface and Volume Properties
Accessible surface: 488.525	Positive charged surface: 271.1	Negative charged surface: 217.425	Volume: 241.875
Hydrophobic surface: 408.071	Hydrophilic surface: 80.454

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.