MMsINC Database Search


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MMsINC code: MMs01793728

Type: Neutral
Formula: C₁₃H₁₁BrO₃

SMILES:

BrC1=C(CCC)C(=O)c2c(cccc2O)C1=O

InChI:

InChI=1/C13H11BrO3/c1-2-4-8-11(14)13(17)7-5-3-6-9(15)10(7)12(8)16/h3,5-6,15H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0759 kcal/mol

Physical Properties
Molecular Weight: 295.132 g/mol	logS: -4.49388	SlogP: 3.3292	Reactive groups: 1

Topological Properties
Globularity: 0.0438479	Sterimol/B1: 2.44008	Sterimol/B2: 3.21217	Sterimol/B3: 3.95215
Sterimol/B4: 5.74312	Sterimol/L: 13.1909

Surface and Volume Properties
Accessible surface: 443.961	Positive charged surface: 223.556	Negative charged surface: 220.405	Volume: 231.5
Hydrophobic surface: 318.054	Hydrophilic surface: 125.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.