MMsINC Database Search


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MMsINC code: MMs00101752

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H24N2O4/c1-11(2)10-23-17(22)19-9-13(20)8-15(19)16(21)18-14-7-5-4-6-12(14)3/h4-7,11,13,15,20H,8-10H2,1-3H3,(H,18,21)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.992 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.76966	SlogP: 2.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0353312	Sterimol/B1: 2.69052	Sterimol/B2: 3.59543	Sterimol/B3: 5.78644
Sterimol/B4: 6.12634	Sterimol/L: 16.2483

Surface and Volume Properties
Accessible surface: 594.387	Positive charged surface: 417.061	Negative charged surface: 177.326	Volume: 315.75
Hydrophobic surface: 461.722	Hydrophilic surface: 132.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.