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MMsINC code: MMs01469805

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)NC1CCCC1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8236 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.71338	SlogP: 3.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0424697	Sterimol/B1: 2.54099	Sterimol/B2: 3.61149	Sterimol/B3: 3.63948
Sterimol/B4: 10.756	Sterimol/L: 17.5818

Surface and Volume Properties
Accessible surface: 671.728	Positive charged surface: 434.031	Negative charged surface: 237.697	Volume: 352.125
Hydrophobic surface: 592.319	Hydrophilic surface: 79.409

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.