MMsINC Database Search


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MMsINC code: MMs01929047

Type: Neutral
Formula: C₁₂H₁₁BrO₃

SMILES:

Brc1oc2c(ccc(c2)C)c1CC(OC)=O

InChI:

InChI=1/C12H11BrO3/c1-7-3-4-8-9(6-11(14)15-2)12(13)16-10(8)5-7/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.732 kcal/mol

Physical Properties
Molecular Weight: 283.121 g/mol	logS: -5.14898	SlogP: 3.21919	Reactive groups: 1

Topological Properties
Globularity: 0.0703591	Sterimol/B1: 2.61228	Sterimol/B2: 2.91328	Sterimol/B3: 3.76058
Sterimol/B4: 6.6506	Sterimol/L: 13.8649

Surface and Volume Properties
Accessible surface: 459.136	Positive charged surface: 250.436	Negative charged surface: 205.346	Volume: 226.375
Hydrophobic surface: 416.443	Hydrophilic surface: 42.693

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.