MMsINC Database Search


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MMsINC code: MMs01466418

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1cc(OC)ccc1)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2213 kcal/mol

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

Topological Properties
Globularity: 0.015381	Sterimol/B1: 2.05941	Sterimol/B2: 2.65038	Sterimol/B3: 3.30604
Sterimol/B4: 8.91963	Sterimol/L: 20.3219

Surface and Volume Properties
Accessible surface: 650.927	Positive charged surface: 461.449	Negative charged surface: 189.478	Volume: 331.125
Hydrophobic surface: 563.76	Hydrophilic surface: 87.167

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.