MMsINC Database Search


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MMsINC code: MMs00701437

Type: Neutral
Formula: C₂₀H₂₂BrNO₄

SMILES:

Brc1ccc(NC(C(C(OCC)=O)C(OCC)=O)c2ccccc2)cc1

InChI:

InChI=1/C20H22BrNO4/c1-3-25-19(23)17(20(24)26-4-2)18(14-8-6-5-7-9-14)22-16-12-10-15(21)11-13-16/h5-13,17-18,22H,3-4H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0367 kcal/mol

Physical Properties
Molecular Weight: 420.303 g/mol	logS: -5.26687	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.148081	Sterimol/B1: 3.89289	Sterimol/B2: 4.80837	Sterimol/B3: 5.54504
Sterimol/B4: 8.21907	Sterimol/L: 17.0081

Surface and Volume Properties
Accessible surface: 659.066	Positive charged surface: 373.708	Negative charged surface: 285.357	Volume: 366.75
Hydrophobic surface: 567.123	Hydrophilic surface: 91.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.