MMsINC Database Search


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MMsINC code: MMs00572320

Type: Neutral
Formula: C₁₉H₁₈BrNO₄

SMILES:

Brc1cc2n(c(C)c(c2cc1O)C(OCC)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18BrNO4/c1-4-25-19(23)18-11(2)21(12-5-7-13(24-3)8-6-12)16-10-15(20)17(22)9-14(16)18/h5-10,22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.151 kcal/mol

Physical Properties
Molecular Weight: 404.26 g/mol	logS: -5.1938	SlogP: 4.59232	Reactive groups: 0

Topological Properties
Globularity: 0.0572534	Sterimol/B1: 2.27289	Sterimol/B2: 2.74381	Sterimol/B3: 4.66558
Sterimol/B4: 9.53957	Sterimol/L: 17.5546

Surface and Volume Properties
Accessible surface: 630.152	Positive charged surface: 356.338	Negative charged surface: 268.06	Volume: 342.625
Hydrophobic surface: 517.874	Hydrophilic surface: 112.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.