MMsINC Database Search


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MMsINC code: MMs01482869

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C19H20N2O5/c1-13-6-8-15(9-7-13)20-17(23)11-21(2)18(24)12-26-19(25)14-4-3-5-16(22)10-14/h3-10,22H,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.766 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.94159	SlogP: 1.95452	Reactive groups: 0

Topological Properties
Globularity: 0.0448493	Sterimol/B1: 2.16734	Sterimol/B2: 2.39133	Sterimol/B3: 4.65757
Sterimol/B4: 8.69986	Sterimol/L: 19.8011

Surface and Volume Properties
Accessible surface: 652.369	Positive charged surface: 412.393	Negative charged surface: 239.976	Volume: 335.125
Hydrophobic surface: 488.523	Hydrophilic surface: 163.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.