MMsINC Database Search


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MMsINC code: MMs01457958

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC1CC1

InChI:

InChI=1/C17H22N2O4/c1-11(2)15(19-16(21)12-6-4-3-5-7-12)17(22)23-10-14(20)18-13-8-9-13/h3-7,11,13,15H,8-10H2,1-2H3,(H,18,20)(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4121 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.39488	SlogP: 1.2628	Reactive groups: 0

Topological Properties
Globularity: 0.04839	Sterimol/B1: 2.07665	Sterimol/B2: 3.69072	Sterimol/B3: 5.24847
Sterimol/B4: 5.99024	Sterimol/L: 19.1149

Surface and Volume Properties
Accessible surface: 602.205	Positive charged surface: 376.231	Negative charged surface: 225.974	Volume: 311.75
Hydrophobic surface: 417.091	Hydrophilic surface: 185.114

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.