MMsINC Database Search


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MMsINC code: MMs01845675

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2cc(ccc2OC1)C(C(C#N)C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO5/c1-3-24-20(22)16(11-21)19(13-4-7-15(23-2)8-5-13)14-6-9-17-18(10-14)26-12-25-17/h4-10,16,19H,3,12H2,1-2H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.449 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.93708	SlogP: 3.25868	Reactive groups: 0

Topological Properties
Globularity: 0.142857	Sterimol/B1: 2.47095	Sterimol/B2: 3.52954	Sterimol/B3: 4.99436
Sterimol/B4: 10.7498	Sterimol/L: 16.4013

Surface and Volume Properties
Accessible surface: 624.494	Positive charged surface: 420.171	Negative charged surface: 204.322	Volume: 331.875
Hydrophobic surface: 452.775	Hydrophilic surface: 171.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.