MMsINC Database Search


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MMsINC code: MMs00489136

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

OC1CC(N(C1)C(OC(C)(C)C)=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H24N2O4/c1-11-5-7-12(8-6-11)18-15(21)14-9-13(20)10-19(14)16(22)23-17(2,3)4/h5-8,13-14,20H,9-10H2,1-4H3,(H,18,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.362 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.33399	SlogP: 2.30382	Reactive groups: 0

Topological Properties
Globularity: 0.0852079	Sterimol/B1: 2.76654	Sterimol/B2: 3.03685	Sterimol/B3: 4.31779
Sterimol/B4: 8.08724	Sterimol/L: 16.4096

Surface and Volume Properties
Accessible surface: 607.792	Positive charged surface: 409.357	Negative charged surface: 198.435	Volume: 315.375
Hydrophobic surface: 461.729	Hydrophilic surface: 146.063

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.