MMsINC Database Search


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MMsINC code: MMs00332137

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O1c2c(N(CC(=O)NCC3OCCC3)C(=O)C1C)cccc2

InChI:

InChI=1/C16H20N2O4/c1-11-16(20)18(13-6-2-3-7-14(13)22-11)10-15(19)17-9-12-5-4-8-21-12/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,17,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.588 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.875	SlogP: 1.0957	Reactive groups: 0

Topological Properties
Globularity: 0.046987	Sterimol/B1: 2.27763	Sterimol/B2: 3.17729	Sterimol/B3: 3.58597
Sterimol/B4: 8.64558	Sterimol/L: 16.1461

Surface and Volume Properties
Accessible surface: 556.181	Positive charged surface: 395.101	Negative charged surface: 161.081	Volume: 288.25
Hydrophobic surface: 448.603	Hydrophilic surface: 107.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.