MMsINC Database Search


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MMsINC code: MMs01118553

Type: Neutral
Formula: C₁₉H₁₈BrNO₄

SMILES:

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

InChI:

InChI=1/C19H18BrNO4/c1-3-25-14-7-4-12(5-8-14)17(22)11-19(24)15-10-13(20)6-9-16(15)21(2)18(19)23/h4-10,24H,3,11H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3782 kcal/mol

Physical Properties
Molecular Weight: 404.26 g/mol	logS: -4.84999	SlogP: 3.5963	Reactive groups: 0

Topological Properties
Globularity: 0.0668406	Sterimol/B1: 3.11439	Sterimol/B2: 4.85729	Sterimol/B3: 5.3727
Sterimol/B4: 5.70324	Sterimol/L: 17.0995

Surface and Volume Properties
Accessible surface: 622.211	Positive charged surface: 345.154	Negative charged surface: 277.056	Volume: 338.5
Hydrophobic surface: 515.985	Hydrophilic surface: 106.226

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.