MMsINC Database Search


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MMsINC code: MMs00694540

Type: Neutral
Formula: C₁₉H₂₀BrNO₄

SMILES:

Brc1ccc(cc1)-c1c(C(OCC)=O)c(nc(C)c1C(OCC)=O)C

InChI:

InChI=1/C19H20BrNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3301 kcal/mol

Physical Properties
Molecular Weight: 406.276 g/mol	logS: -5.68817	SlogP: 4.48134	Reactive groups: 0

Topological Properties
Globularity: 0.090603	Sterimol/B1: 2.97397	Sterimol/B2: 4.49759	Sterimol/B3: 6.61065
Sterimol/B4: 7.04669	Sterimol/L: 15.6217

Surface and Volume Properties
Accessible surface: 621.995	Positive charged surface: 348.188	Negative charged surface: 273.282	Volume: 350.625
Hydrophobic surface: 512.879	Hydrophilic surface: 109.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.