MMsINC Database Search


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MMsINC code: MMs01565312

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)N1CCc2c(C1)cccc2)=O

InChI:

InChI=1/C20H19NO5/c22-19(21-8-7-14-3-1-2-4-16(14)12-21)13-26-20(23)15-5-6-17-18(11-15)25-10-9-24-17/h1-6,11H,7-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0547 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.03456	SlogP: 2.46587	Reactive groups: 0

Topological Properties
Globularity: 0.0267204	Sterimol/B1: 2.097	Sterimol/B2: 3.4936	Sterimol/B3: 4.77515
Sterimol/B4: 5.69946	Sterimol/L: 19.846

Surface and Volume Properties
Accessible surface: 614.554	Positive charged surface: 408.899	Negative charged surface: 205.655	Volume: 327.75
Hydrophobic surface: 519.911	Hydrophilic surface: 94.643

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.