MMsINC Database Search


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MMsINC code: MMs01349683

Type: Neutral
Formula: C₁₉H₁₈BrNO₄

SMILES:

Brc1cc(OCCOC(=O)c2ccc(N3CCCC3=O)cc2)ccc1

InChI:

InChI=1/C19H18BrNO4/c20-15-3-1-4-17(13-15)24-11-12-25-19(23)14-6-8-16(9-7-14)21-10-2-5-18(21)22/h1,3-4,6-9,13H,2,5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4205 kcal/mol

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

Topological Properties
Globularity: 0.030759	Sterimol/B1: 2.28694	Sterimol/B2: 2.52651	Sterimol/B3: 5.66309
Sterimol/B4: 7.51263	Sterimol/L: 19.5569

Surface and Volume Properties
Accessible surface: 650.714	Positive charged surface: 357.236	Negative charged surface: 293.478	Volume: 341.375
Hydrophobic surface: 572.631	Hydrophilic surface: 78.083

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.