MMsINC Database Search


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MMsINC code: MMs00785329

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(OCC=C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.521 kcal/mol

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

Topological Properties
Globularity: 0.0471787	Sterimol/B1: 2.68741	Sterimol/B2: 3.48345	Sterimol/B3: 3.84719
Sterimol/B4: 7.73516	Sterimol/L: 20.2012

Surface and Volume Properties
Accessible surface: 656.098	Positive charged surface: 347.239	Negative charged surface: 308.859	Volume: 355.125
Hydrophobic surface: 539.182	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.