MMsINC Database Search


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MMsINC code: MMs00602460

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C18H20N2O5/c1-4-23-14-8-11(6-7-13(14)21)16-12(9-19)17(20)25-10(3)15(16)18(22)24-5-2/h6-8,16,21H,4-5,20H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5638 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.82937	SlogP: 2.43568	Reactive groups: 0

Topological Properties
Globularity: 0.209505	Sterimol/B1: 4.30189	Sterimol/B2: 4.30665	Sterimol/B3: 5.35985
Sterimol/B4: 6.78354	Sterimol/L: 13.7958

Surface and Volume Properties
Accessible surface: 584.927	Positive charged surface: 387.207	Negative charged surface: 197.72	Volume: 323.5
Hydrophobic surface: 349.987	Hydrophilic surface: 234.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.