MMsINC Database Search


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MMsINC code: MMs01706530

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)NC(CCc1ccccc1)C)=O)C

InChI:

InChI=1/C17H20N2O4/c1-12(8-9-14-6-4-3-5-7-14)18-16(20)11-22-17(21)15-10-13(2)19-23-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.844 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.41019	SlogP: 2.27729	Reactive groups: 0

Topological Properties
Globularity: 0.0387282	Sterimol/B1: 2.99331	Sterimol/B2: 3.54677	Sterimol/B3: 3.95684
Sterimol/B4: 6.10311	Sterimol/L: 20.4223

Surface and Volume Properties
Accessible surface: 616.127	Positive charged surface: 367.842	Negative charged surface: 248.285	Volume: 306.5
Hydrophobic surface: 483.759	Hydrophilic surface: 132.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.