MMsINC Database Search


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MMsINC code: MMs01555405

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1CCOC=C1C(OCC(=O)c1c2c(n(C)c1-c1ccccc1)cccc2)=O

InChI:

InChI=1/C22H19NO5/c1-23-17-10-6-5-9-16(17)20(21(23)15-7-3-2-4-8-15)18(24)13-28-22(25)19-14-26-11-12-27-19/h2-10,14H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.321 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.20573	SlogP: 3.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0241574	Sterimol/B1: 2.91832	Sterimol/B2: 3.12436	Sterimol/B3: 6.63395
Sterimol/B4: 7.17853	Sterimol/L: 16.6738

Surface and Volume Properties
Accessible surface: 634.855	Positive charged surface: 392.789	Negative charged surface: 236.781	Volume: 350.75
Hydrophobic surface: 547.473	Hydrophilic surface: 87.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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.