MMsINC Database Search


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MMsINC code: MMs00341521

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCCOC12c1cc(ccc1N(CCOc1ccccc1OC)C2=O)C

InChI:

InChI=1/C21H23NO5/c1-15-8-9-17-16(14-15)21(26-11-5-12-27-21)20(23)22(17)10-13-25-19-7-4-3-6-18(19)24-2/h3-4,6-9,14H,5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.713 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.66425	SlogP: 3.33042	Reactive groups: 0

Topological Properties
Globularity: 0.14422	Sterimol/B1: 2.34852	Sterimol/B2: 3.3933	Sterimol/B3: 6.29318
Sterimol/B4: 8.31648	Sterimol/L: 15.4061

Surface and Volume Properties
Accessible surface: 615.227	Positive charged surface: 438.936	Negative charged surface: 176.291	Volume: 352.5
Hydrophobic surface: 581.672	Hydrophilic surface: 33.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.