MMsINC Database Search


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MMsINC code: MMs03466176

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)\C=C/1\Oc2c(ccc(OC(=O)N(CC)CC)c2)C\1=O

InChI:

InChI=1/C20H18BrNO4/c1-3-22(4-2)20(24)25-15-9-10-16-17(12-15)26-18(19(16)23)11-13-5-7-14(21)8-6-13/h5-12H,3-4H2,1-2H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8859 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -6.37469	SlogP: 4.9059	Reactive groups: 1

Topological Properties
Globularity: 0.0383727	Sterimol/B1: 2.46481	Sterimol/B2: 4.66946	Sterimol/B3: 5.12332
Sterimol/B4: 6.83039	Sterimol/L: 18.1242

Surface and Volume Properties
Accessible surface: 653.395	Positive charged surface: 342.698	Negative charged surface: 310.697	Volume: 353.25
Hydrophobic surface: 539.943	Hydrophilic surface: 113.452

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.