MMsINC Database Search


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MMsINC code: MMs01662124

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C17H24N2O4/c1-11(2)19(12(3)4)16(21)10-23-17(22)14-6-8-15(9-7-14)18-13(5)20/h6-9,11-12H,10H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.518 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.35148	SlogP: 2.4472	Reactive groups: 0

Topological Properties
Globularity: 0.0382476	Sterimol/B1: 2.39274	Sterimol/B2: 2.82329	Sterimol/B3: 4.5447
Sterimol/B4: 6.06827	Sterimol/L: 18.608

Surface and Volume Properties
Accessible surface: 600.814	Positive charged surface: 364.037	Negative charged surface: 236.777	Volume: 317
Hydrophobic surface: 410.41	Hydrophilic surface: 190.404

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