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MMsINC code: MMs00763200

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCCC)=O

InChI:

InChI=1/C17H22N2O4/c1-4-5-9-23-16(20)14-11(2)18-17(21)19-15(14)12-7-6-8-13(10-12)22-3/h6-8,10,15H,4-5,9H2,1-3H3,(H2,18,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3029 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.61214	SlogP: 2.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0965488	Sterimol/B1: 3.13318	Sterimol/B2: 3.22912	Sterimol/B3: 3.8781
Sterimol/B4: 7.40968	Sterimol/L: 14.6084

Surface and Volume Properties
Accessible surface: 543.568	Positive charged surface: 381.147	Negative charged surface: 162.421	Volume: 306.75
Hydrophobic surface: 400.707	Hydrophilic surface: 142.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.