MMsINC Database Search


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MMsINC code: MMs03546676

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1CC(O)C(O)C(O)C1NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O4/c18-12-8-21-15(14(20)13(12)19)16-6-5-9-7-17-11-4-2-1-3-10(9)11/h1-4,7,12-20H,5-6,8H2/t12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1748 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -1.04134	SlogP: -0.26103	Reactive groups: 0

Topological Properties
Globularity: 0.0473004	Sterimol/B1: 2.47933	Sterimol/B2: 2.92783	Sterimol/B3: 3.52058
Sterimol/B4: 6.745	Sterimol/L: 15.8726

Surface and Volume Properties
Accessible surface: 540.971	Positive charged surface: 371.948	Negative charged surface: 164.304	Volume: 274.875
Hydrophobic surface: 343.515	Hydrophilic surface: 197.456

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.