MMsINC Database Search


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MMsINC code: MMs00909655

Type: Neutral
Formula: C₂₀H₂₀BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C20H20BrNO4/c1-13(2)18(22-19(24)15-6-4-3-5-7-15)20(25)26-12-17(23)14-8-10-16(21)11-9-14/h3-11,13,18H,12H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.427 kcal/mol

Physical Properties
Molecular Weight: 418.287 g/mol	logS: -5.85957	SlogP: 3.6296	Reactive groups: 0

Topological Properties
Globularity: 0.0402909	Sterimol/B1: 2.17319	Sterimol/B2: 3.73402	Sterimol/B3: 5.19875
Sterimol/B4: 6.31714	Sterimol/L: 20.843

Surface and Volume Properties
Accessible surface: 657.122	Positive charged surface: 320.669	Negative charged surface: 336.454	Volume: 359.875
Hydrophobic surface: 531.59	Hydrophilic surface: 125.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.