MMsINC Database Search


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MMsINC code: MMs03151885

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)NCCC)\C#N

InChI:

InChI=1/C16H20N2O4/c1-5-6-18-16(19)12(10-17)7-11-8-13(20-2)15(22-4)14(9-11)21-3/h7-9H,5-6H2,1-4H3,(H,18,19)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6935 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.10391	SlogP: 2.14558	Reactive groups: 0

Topological Properties
Globularity: 0.0257219	Sterimol/B1: 2.83783	Sterimol/B2: 3.69771	Sterimol/B3: 5.24934
Sterimol/B4: 6.07976	Sterimol/L: 17.9947

Surface and Volume Properties
Accessible surface: 580.609	Positive charged surface: 445.432	Negative charged surface: 135.177	Volume: 300
Hydrophobic surface: 445.068	Hydrophilic surface: 135.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.