MMsINC Database Search


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MMsINC code: MMs02837438

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCOc2c1cc(NC(=O)\C=C\c1ccccc1OCCCC)cc2

InChI:

InChI=1/C21H23NO4/c1-2-3-12-24-18-7-5-4-6-16(18)8-11-21(23)22-17-9-10-19-20(15-17)26-14-13-25-19/h4-11,15H,2-3,12-14H2,1H3,(H,22,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8804 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.20487	SlogP: 4.2886	Reactive groups: 0

Topological Properties
Globularity: 0.0179885	Sterimol/B1: 1.969	Sterimol/B2: 2.7405	Sterimol/B3: 3.32405
Sterimol/B4: 10.9785	Sterimol/L: 18.1885

Surface and Volume Properties
Accessible surface: 674.27	Positive charged surface: 458.068	Negative charged surface: 216.202	Volume: 349.75
Hydrophobic surface: 584.979	Hydrophilic surface: 89.291

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.