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MMsINC code: MMs00876617

Type: Tautomer
Formula: C₂₁H₁₉NO₆

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CCO)C1=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H19NO6/c1-28-21(27)15-9-7-13(8-10-15)17-16(18(24)14-5-3-2-4-6-14)19(25)20(26)22(17)11-12-23/h2-10,17,23-24H,11-12H2,1H3/b18-16-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.504 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.04179	SlogP: 1.9827	Reactive groups: 1

Topological Properties
Globularity: 0.241065	Sterimol/B1: 3.64871	Sterimol/B2: 4.86862	Sterimol/B3: 6.28427
Sterimol/B4: 6.37083	Sterimol/L: 13.4258

Surface and Volume Properties
Accessible surface: 588.917	Positive charged surface: 398.463	Negative charged surface: 190.454	Volume: 346.5
Hydrophobic surface: 391.523	Hydrophilic surface: 197.394

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00876615
CHEMDIV-ZINC02459055