MMsINC Database Search


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MMsINC code: MMs01459193

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1N(CC(OCC)=O)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C16H20N2O4/c1-3-10-16(12-8-6-5-7-9-12)14(20)18(15(21)17-16)11-13(19)22-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,17,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.692 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.58197	SlogP: 2.1084	Reactive groups: 1

Topological Properties
Globularity: 0.0928233	Sterimol/B1: 1.969	Sterimol/B2: 3.80668	Sterimol/B3: 4.22908
Sterimol/B4: 8.35961	Sterimol/L: 16.4173

Surface and Volume Properties
Accessible surface: 556.79	Positive charged surface: 356.623	Negative charged surface: 200.167	Volume: 292.75
Hydrophobic surface: 397.728	Hydrophilic surface: 159.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.