MMsINC Database Search


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MMsINC code: MMs00602486

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C18H20N2O5/c1-4-13-16(18(22)24-5-2)15(11(9-19)17(20)25-13)10-6-7-12(21)14(8-10)23-3/h6-8,15,21H,4-5,20H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7619 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.70393	SlogP: 2.43568	Reactive groups: 0

Topological Properties
Globularity: 0.233517	Sterimol/B1: 3.30827	Sterimol/B2: 5.21637	Sterimol/B3: 6.64281
Sterimol/B4: 6.64573	Sterimol/L: 13.819

Surface and Volume Properties
Accessible surface: 593.583	Positive charged surface: 400.114	Negative charged surface: 193.468	Volume: 323.625
Hydrophobic surface: 348.565	Hydrophilic surface: 245.018

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.