MMsINC Database Search


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MMsINC code: MMs01395155

Type: Neutral
Formula: C₁₉H₂₀BrNO₄

SMILES:

Brc1ccc(OCCOC(=O)CNC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C19H20BrNO4/c1-13-3-4-15(11-14(13)2)19(23)21-12-18(22)25-10-9-24-17-7-5-16(20)6-8-17/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1696 kcal/mol

Physical Properties
Molecular Weight: 406.276 g/mol	logS: -5.82213	SlogP: 3.41794	Reactive groups: 1

Topological Properties
Globularity: 0.0195796	Sterimol/B1: 2.82719	Sterimol/B2: 3.15802	Sterimol/B3: 3.72644
Sterimol/B4: 4.81585	Sterimol/L: 22.7614

Surface and Volume Properties
Accessible surface: 673.284	Positive charged surface: 365.073	Negative charged surface: 308.211	Volume: 350.375
Hydrophobic surface: 581.022	Hydrophilic surface: 92.262

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.