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MMsINC code: MMs01507946

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C21H23NO4/c23-19(22-18-13-7-8-14-18)15-26-20(24)21(25,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18,25H,7-8,13-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.444 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.46046	SlogP: 2.836	Reactive groups: 0

Topological Properties
Globularity: 0.0774999	Sterimol/B1: 2.26378	Sterimol/B2: 3.38264	Sterimol/B3: 4.52168
Sterimol/B4: 9.048	Sterimol/L: 17.3595

Surface and Volume Properties
Accessible surface: 643.613	Positive charged surface: 404.074	Negative charged surface: 239.54	Volume: 344.875
Hydrophobic surface: 554.191	Hydrophilic surface: 89.422

Pharmacophoric Properties
Hydrogen bond donors: 2	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.