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MMsINC code: MMs01601821

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)COC)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H19NO4/c1-13-19(16-5-3-4-6-17(16)21-13)18(22)12-25-20(23)15-9-7-14(8-10-15)11-24-2/h3-10,21H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7461 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.58535	SlogP: 3.92882	Reactive groups: 0

Topological Properties
Globularity: 0.0406203	Sterimol/B1: 2.1777	Sterimol/B2: 3.08039	Sterimol/B3: 4.67434
Sterimol/B4: 8.39788	Sterimol/L: 19.9909

Surface and Volume Properties
Accessible surface: 632.469	Positive charged surface: 390.181	Negative charged surface: 237.469	Volume: 327.375
Hydrophobic surface: 520.519	Hydrophilic surface: 111.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.