MMsINC Database Search


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MMsINC code: MMs01196052

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCCC1C(=O)N(Cc1c2OCOc2ccc1)CCc1ccccc1

InChI:

InChI=1/C21H23NO4/c23-21(19-10-5-13-24-19)22(12-11-16-6-2-1-3-7-16)14-17-8-4-9-18-20(17)26-15-25-18/h1-4,6-9,19H,5,10-15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.192 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.90451	SlogP: 3.43197	Reactive groups: 0

Topological Properties
Globularity: 0.0881914	Sterimol/B1: 2.27214	Sterimol/B2: 3.34576	Sterimol/B3: 4.55935
Sterimol/B4: 9.30459	Sterimol/L: 14.9069

Surface and Volume Properties
Accessible surface: 595.905	Positive charged surface: 396.976	Negative charged surface: 198.928	Volume: 342.875
Hydrophobic surface: 520.389	Hydrophilic surface: 75.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.