MMsINC Database Search


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MMsINC code: MMs01481256

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(OCCOC(=O)CNC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C17H16BrNO4/c18-14-7-4-8-15(11-14)22-9-10-23-16(20)12-19-17(21)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9509 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.87429	SlogP: 2.8011	Reactive groups: 1

Topological Properties
Globularity: 0.0239572	Sterimol/B1: 2.83491	Sterimol/B2: 3.89471	Sterimol/B3: 4.23037
Sterimol/B4: 4.42176	Sterimol/L: 20.6038

Surface and Volume Properties
Accessible surface: 630.01	Positive charged surface: 322.527	Negative charged surface: 307.483	Volume: 315.75
Hydrophobic surface: 534.813	Hydrophilic surface: 95.197

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.