MMsINC Database Search


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MMsINC code: MMs00097771

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C19H20N2O4/c1-13-20-17-8-3-4-9-18(17)21(13)11-15(22)12-25-16-7-5-6-14(10-16)19(23)24-2/h3-10,15,22H,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0041 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.71479	SlogP: 2.83762	Reactive groups: 0

Topological Properties
Globularity: 0.0640217	Sterimol/B1: 2.23049	Sterimol/B2: 2.74719	Sterimol/B3: 5.52223
Sterimol/B4: 7.9227	Sterimol/L: 19.6901

Surface and Volume Properties
Accessible surface: 621.824	Positive charged surface: 396.42	Negative charged surface: 225.404	Volume: 327.875
Hydrophobic surface: 517.622	Hydrophilic surface: 104.202

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.