MMsINC Database Search


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MMsINC code: MMs00850544

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)NC(COC)C

InChI:

InChI=1/C15H18N2O4/c1-10(9-19-2)16-15(18)13-8-14(21-17-13)11-5-4-6-12(7-11)20-3/h4-8,10H,9H2,1-3H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3069 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.24569	SlogP: 2.1149	Reactive groups: 0

Topological Properties
Globularity: 0.0181258	Sterimol/B1: 2.1967	Sterimol/B2: 2.70905	Sterimol/B3: 4.2699
Sterimol/B4: 5.8655	Sterimol/L: 18.3381

Surface and Volume Properties
Accessible surface: 559.301	Positive charged surface: 393.798	Negative charged surface: 165.502	Volume: 277.75
Hydrophobic surface: 453.465	Hydrophilic surface: 105.836

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