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MMsINC code: MMs01461484

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=N\NC(OCC)=O

InChI:

InChI=1/C16H24N2O4/c1-5-21-16(19)18-17-11-13-6-7-14(15(10-13)20-4)22-9-8-12(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4411 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.83446	SlogP: 3.2001	Reactive groups: 0

Topological Properties
Globularity: 0.020582	Sterimol/B1: 2.2956	Sterimol/B2: 2.73407	Sterimol/B3: 3.45465
Sterimol/B4: 10.7489	Sterimol/L: 17.4578

Surface and Volume Properties
Accessible surface: 632.652	Positive charged surface: 471.39	Negative charged surface: 161.262	Volume: 312.75
Hydrophobic surface: 457.102	Hydrophilic surface: 175.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.