MMsINC Database Search


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MMsINC code: MMs01337229

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₅

SMILES:

Brc1cc(ccc1NC(=O)COC(=O)CNC(=O)c1ccccc1OCC)C

InChI:

InChI=1/C20H21BrN2O5/c1-3-27-17-7-5-4-6-14(17)20(26)22-11-19(25)28-12-18(24)23-16-9-8-13(2)10-15(16)21/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.057 kcal/mol

Physical Properties
Molecular Weight: 449.301 g/mol	logS: -5.87751	SlogP: 3.06792	Reactive groups: 1

Topological Properties
Globularity: 0.00804613	Sterimol/B1: 1.969	Sterimol/B2: 3.00081	Sterimol/B3: 3.1544
Sterimol/B4: 8.80479	Sterimol/L: 21.6619

Surface and Volume Properties
Accessible surface: 726.783	Positive charged surface: 417.948	Negative charged surface: 308.835	Volume: 381.25
Hydrophobic surface: 579.507	Hydrophilic surface: 147.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.