MMsINC Database Search


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MMsINC code: MMs03944248

Type: Neutral
Formula: C₂₀H₂₀BrNO₃

SMILES:

Brc1c2c(n(c1)C(OC(C)(C)C)=O)cccc2OCc1ccccc1

InChI:

InChI=1/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-15(21)18-16(22)10-7-11-17(18)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.317 kcal/mol

Physical Properties
Molecular Weight: 402.288 g/mol	logS: -5.92322	SlogP: 6.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0428807	Sterimol/B1: 2.37727	Sterimol/B2: 4.87192	Sterimol/B3: 5.13071
Sterimol/B4: 5.22916	Sterimol/L: 18.6028

Surface and Volume Properties
Accessible surface: 632.75	Positive charged surface: 337.472	Negative charged surface: 289.399	Volume: 350.375
Hydrophobic surface: 545.206	Hydrophilic surface: 87.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.