MMsINC Database Search


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MMsINC code: MMs01729132

Type: Neutral
Formula: C₁₄H₁₁BrO₄

SMILES:

Brc1ccc(cc1)CC(=O)c1c(O)cc(O)cc1O

InChI:

InChI=1/C14H11BrO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5661 kcal/mol

Physical Properties
Molecular Weight: 323.142 g/mol	logS: -3.5237	SlogP: 2.99127	Reactive groups: 0

Topological Properties
Globularity: 0.0756242	Sterimol/B1: 2.47139	Sterimol/B2: 3.44059	Sterimol/B3: 4.77177
Sterimol/B4: 4.85939	Sterimol/L: 16.3164

Surface and Volume Properties
Accessible surface: 493.687	Positive charged surface: 246.34	Negative charged surface: 247.347	Volume: 250.875
Hydrophobic surface: 345.237	Hydrophilic surface: 148.45

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.