MMsINC Database Search


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MMsINC code: MMs01118581

Type: Neutral
Formula: C₂₀H₂₀BrNO₄

SMILES:

Brc1cc2c(N(CC)C(=O)C2(O)CC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H20BrNO4/c1-3-22-17-10-7-14(21)11-16(17)20(25,19(22)24)12-18(23)13-5-8-15(9-6-13)26-4-2/h5-11,25H,3-4,12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.908 kcal/mol

Physical Properties
Molecular Weight: 418.287 g/mol	logS: -5.1772	SlogP: 3.9864	Reactive groups: 0

Topological Properties
Globularity: 0.0935533	Sterimol/B1: 2.07846	Sterimol/B2: 2.28445	Sterimol/B3: 6.49654
Sterimol/B4: 9.48755	Sterimol/L: 17.0726

Surface and Volume Properties
Accessible surface: 647.235	Positive charged surface: 355.5	Negative charged surface: 291.735	Volume: 357
Hydrophobic surface: 524.811	Hydrophilic surface: 122.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.