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MMsINC code: MMs01712724

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1ccc(cc1)CC(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C19H15BrO4/c1-12-2-7-16-14(10-19(22)24-17(16)8-12)11-23-18(21)9-13-3-5-15(20)6-4-13/h2-8,10H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8557 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.58244	SlogP: 3.84579	Reactive groups: 1

Topological Properties
Globularity: 0.034224	Sterimol/B1: 2.86335	Sterimol/B2: 3.61606	Sterimol/B3: 3.62052
Sterimol/B4: 7.56504	Sterimol/L: 19.4073

Surface and Volume Properties
Accessible surface: 612.802	Positive charged surface: 298.205	Negative charged surface: 314.598	Volume: 322
Hydrophobic surface: 514.61	Hydrophilic surface: 98.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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.