MMsINC Database Search


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MMsINC code: MMs01928733

Type: Neutral
Formula: C₁₇H₁₁BrO₄

SMILES:

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

InChI:

InChI=1/C17H11BrO4/c1-10(19)21-12-6-7-13-15(9-12)22-16(17(13)20)8-11-4-2-3-5-14(11)18/h2-9H,1H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1496 kcal/mol

Physical Properties
Molecular Weight: 359.175 g/mol	logS: -5.9924	SlogP: 3.9906	Reactive groups: 1

Topological Properties
Globularity: 0.0184284	Sterimol/B1: 2.68034	Sterimol/B2: 2.89451	Sterimol/B3: 2.97547
Sterimol/B4: 7.33683	Sterimol/L: 16.3146

Surface and Volume Properties
Accessible surface: 552.549	Positive charged surface: 252.96	Negative charged surface: 299.589	Volume: 289
Hydrophobic surface: 462.421	Hydrophilic surface: 90.128

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.