MMsINC Database Search


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MMsINC code: MMs02790526

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1cc(OCC)c(OC)cc1

InChI:

InChI=1/C19H22N2O5/c1-5-24-15-9-12(7-8-14(15)23-4)17-13(10-20)18(21)26-11(3)16(17)19(22)25-6-2/h7-9,17H,5-6,21H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4669 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.2417	SlogP: 2.73868	Reactive groups: 0

Topological Properties
Globularity: 0.310047	Sterimol/B1: 4.54683	Sterimol/B2: 5.86918	Sterimol/B3: 6.14632
Sterimol/B4: 6.58584	Sterimol/L: 13.7047

Surface and Volume Properties
Accessible surface: 617.981	Positive charged surface: 433.893	Negative charged surface: 184.087	Volume: 339.25
Hydrophobic surface: 420.544	Hydrophilic surface: 197.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.