MMsINC Database Search


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MMsINC code: MMs02833221

Type: Neutral
Formula: C₂₀H₂₀BrNO₄

SMILES:

Brc1cc(ccc1OC)\C=C\C(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C20H20BrNO4/c1-3-12-26-20(24)15-6-8-16(9-7-15)22-19(23)11-5-14-4-10-18(25-2)17(21)13-14/h4-11,13H,3,12H2,1-2H3,(H,22,23)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.193 kcal/mol

Physical Properties
Molecular Weight: 418.287 g/mol	logS: -5.91217	SlogP: 4.6764	Reactive groups: 0

Topological Properties
Globularity: 0.00810932	Sterimol/B1: 2.56367	Sterimol/B2: 3.39057	Sterimol/B3: 3.94001
Sterimol/B4: 5.15345	Sterimol/L: 24.469

Surface and Volume Properties
Accessible surface: 688.3	Positive charged surface: 393.196	Negative charged surface: 295.105	Volume: 363.625
Hydrophobic surface: 579.953	Hydrophilic surface: 108.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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.