MMsINC Database Search


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MMsINC code: MMs00519065

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1C(C)(C)C(O)(N(CCC(=O)Nc2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C16H22N2O4/c1-11-5-7-12(8-6-11)17-13(19)9-10-18-14(20)22-15(2,3)16(18,4)21/h5-8,21H,9-10H2,1-4H3,(H,17,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.358 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.0701	SlogP: 2.26292	Reactive groups: 0

Topological Properties
Globularity: 0.0413423	Sterimol/B1: 3.32665	Sterimol/B2: 3.42233	Sterimol/B3: 4.26726
Sterimol/B4: 4.34283	Sterimol/L: 17.8943

Surface and Volume Properties
Accessible surface: 558.14	Positive charged surface: 347.524	Negative charged surface: 210.616	Volume: 296.25
Hydrophobic surface: 381.718	Hydrophilic surface: 176.422

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.