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MMsINC code: MMs00262790

Type: Tautomer
Formula: C₂₁H₁₉NO₅

SMILES:

Oc1ccc(cc1)CC(\N=C/1\CC(=O)C(=O)c2c\1cccc2)C(OCC)=O

InChI:

InChI=1/C21H19NO5/c1-2-27-21(26)18(11-13-7-9-14(23)10-8-13)22-17-12-19(24)20(25)16-6-4-3-5-15(16)17/h3-10,18,23H,2,11-12H2,1H3/b22-17-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.763 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.65438	SlogP: 2.51117	Reactive groups: 0

Topological Properties
Globularity: 0.232009	Sterimol/B1: 3.91466	Sterimol/B2: 3.99489	Sterimol/B3: 5.03739
Sterimol/B4: 6.82268	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 598.64	Positive charged surface: 346.771	Negative charged surface: 251.868	Volume: 339.75
Hydrophobic surface: 414.226	Hydrophilic surface: 184.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00262789
ASINEX-ZINC02067366