MMsINC Database Search


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MMsINC code: MMs00787082

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(OCC=C)=O

InChI:

InChI=1/C20H18BrNO4/c1-3-11-26-20(24)18(12-14-7-9-17(25-2)10-8-14)22-19(23)15-5-4-6-16(21)13-15/h3-10,12-13H,1,11H2,2H3,(H,22,23)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.142 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -5.91545	SlogP: 3.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0485089	Sterimol/B1: 3.52455	Sterimol/B2: 3.83591	Sterimol/B3: 3.99841
Sterimol/B4: 7.75039	Sterimol/L: 18.7282

Surface and Volume Properties
Accessible surface: 658.043	Positive charged surface: 347.394	Negative charged surface: 310.649	Volume: 356.5
Hydrophobic surface: 541.127	Hydrophilic surface: 116.916

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.