MMsINC Database Search


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MMsINC code: MMs00691634

Type: Neutral
Formula: C₂₁H₁₅BrO₅

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)C1=Cc2c(OC1=O)c(ccc2)CC=C

InChI:

InChI=1/C21H15BrO5/c1-2-4-14-5-3-6-15-11-17(21(25)27-19(14)15)20(24)26-12-18(23)13-7-9-16(22)10-8-13/h2-3,5-11H,1,4,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1751 kcal/mol

Physical Properties
Molecular Weight: 427.25 g/mol	logS: -7.53656	SlogP: 3.90607	Reactive groups: 0

Topological Properties
Globularity: 0.0154955	Sterimol/B1: 2.097	Sterimol/B2: 2.44243	Sterimol/B3: 3.90448
Sterimol/B4: 7.88185	Sterimol/L: 20.875

Surface and Volume Properties
Accessible surface: 659.652	Positive charged surface: 312.784	Negative charged surface: 346.868	Volume: 356.5
Hydrophobic surface: 495.253	Hydrophilic surface: 164.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.