MMsINC Database Search


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MMsINC code: MMs01807614

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

Brc1ccccc1\C=C\1/Oc2c(ccc(OC(C(OC)=O)C)c2)C/1=O

InChI:

InChI=1/C19H15BrO5/c1-11(19(22)23-2)24-13-7-8-14-16(10-13)25-17(18(14)21)9-12-5-3-4-6-15(12)20/h3-11H,1-2H3/b17-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.68 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -6.42464	SlogP: 4.0056	Reactive groups: 1

Topological Properties
Globularity: 0.0341823	Sterimol/B1: 1.97281	Sterimol/B2: 3.94672	Sterimol/B3: 4.94757
Sterimol/B4: 5.31185	Sterimol/L: 19.6413

Surface and Volume Properties
Accessible surface: 611.965	Positive charged surface: 334.656	Negative charged surface: 277.31	Volume: 328.25
Hydrophobic surface: 524.281	Hydrophilic surface: 87.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.