MMsINC Database Search


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MMsINC code: MMs02752171

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)n1nccc1

InChI:

InChI=1/C16H20N2O4/c1-4-20-13-10-12(16(19)18-9-7-8-17-18)11-14(21-5-2)15(13)22-6-3/h7-11H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.665 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.00291	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0307859	Sterimol/B1: 2.48632	Sterimol/B2: 2.55946	Sterimol/B3: 3.07088
Sterimol/B4: 9.20072	Sterimol/L: 14.4457

Surface and Volume Properties
Accessible surface: 581.023	Positive charged surface: 406.313	Negative charged surface: 174.711	Volume: 297.375
Hydrophobic surface: 433.959	Hydrophilic surface: 147.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.