MMsINC Database Search


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MMsINC code: MMs01466493

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1OC)c1ccccc1OCC

InChI:

InChI=1/C19H23NO4/c1-3-23-17-11-6-7-12-18(17)24-14-8-13-19(21)20-15-9-4-5-10-16(15)22-2/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.337 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.94335	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.0197338	Sterimol/B1: 1.969	Sterimol/B2: 2.8553	Sterimol/B3: 3.53954
Sterimol/B4: 8.7898	Sterimol/L: 18.0048

Surface and Volume Properties
Accessible surface: 651.87	Positive charged surface: 462.332	Negative charged surface: 189.538	Volume: 330
Hydrophobic surface: 570.46	Hydrophilic surface: 81.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.