MMsINC Database Search


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MMsINC code: MMs01499650

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(O)C)c1C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O4/c1-10-17(12(3)22)11(2)21-18(10)19(24)25-9-16(23)14-8-20-15-7-5-4-6-13(14)15/h4-8,12,20-22H,9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7542 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.32399	SlogP: 3.30134	Reactive groups: 0

Topological Properties
Globularity: 0.0144898	Sterimol/B1: 1.99446	Sterimol/B2: 2.78446	Sterimol/B3: 3.56002
Sterimol/B4: 7.2434	Sterimol/L: 19.349

Surface and Volume Properties
Accessible surface: 611.379	Positive charged surface: 365.044	Negative charged surface: 240.424	Volume: 326
Hydrophobic surface: 406.946	Hydrophilic surface: 204.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.