MMsINC Database Search


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MMsINC code: MMs00642566

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C20H24N2O5/c1-5-14-18(20(23)26-7-3)17(13(11-21)19(22)27-14)12-8-9-15(24-4)16(10-12)25-6-2/h8-10,17H,5-7,22H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2773 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.44347	SlogP: 3.12878	Reactive groups: 0

Topological Properties
Globularity: 0.315234	Sterimol/B1: 4.50692	Sterimol/B2: 5.98356	Sterimol/B3: 6.29958
Sterimol/B4: 6.8178	Sterimol/L: 14.8336

Surface and Volume Properties
Accessible surface: 662.927	Positive charged surface: 464.89	Negative charged surface: 198.037	Volume: 359.75
Hydrophobic surface: 438.657	Hydrophilic surface: 224.27

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.