MMsINC Database Search


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MMsINC code: MMs01283893

Type: Neutral
Formula: C₁₉H₁₈BrNO₄

SMILES:

Brc1ccc(OCCOC(=O)c2ccc(N3CCCC3=O)cc2)cc1

InChI:

InChI=1/C19H18BrNO4/c20-15-5-9-17(10-6-15)24-12-13-25-19(23)14-3-7-16(8-4-14)21-11-1-2-18(21)22/h3-10H,1-2,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.141 kcal/mol

Physical Properties
Molecular Weight: 404.26 g/mol	logS: -5.03035	SlogP: 3.8117	Reactive groups: 0

Topological Properties
Globularity: 0.02821	Sterimol/B1: 2.99806	Sterimol/B2: 3.15895	Sterimol/B3: 3.72629
Sterimol/B4: 7.7259	Sterimol/L: 20.0352

Surface and Volume Properties
Accessible surface: 648.245	Positive charged surface: 358.89	Negative charged surface: 289.355	Volume: 342.625
Hydrophobic surface: 572.355	Hydrophilic surface: 75.89

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.