MMsINC Database Search


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MMsINC code: MMs02823097

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CCN1C(=O)C(CC)(CC)C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6459 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.61745	SlogP: 2.12247	Reactive groups: 0

Topological Properties
Globularity: 0.112086	Sterimol/B1: 2.50591	Sterimol/B2: 3.98783	Sterimol/B3: 4.28357
Sterimol/B4: 6.9777	Sterimol/L: 16.5498

Surface and Volume Properties
Accessible surface: 548.833	Positive charged surface: 356.864	Negative charged surface: 191.969	Volume: 306.25
Hydrophobic surface: 399.635	Hydrophilic surface: 149.198

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.