MMsINC Database Search


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MMsINC code: MMs00438919

Type: Tautomer
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC=C)c1ccccc1C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C

InChI:

InChI=1/C20H23NO5/c1-6-11-26-15-10-8-7-9-14(15)18-16(19(22)24-4)12(2)21-13(3)17(18)20(23)25-5/h6-10,16-18H,1-2,11H2,3-5H3/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.107 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.31448	SlogP: 2.9016	Reactive groups: 1

Topological Properties
Globularity: 0.269221	Sterimol/B1: 2.48198	Sterimol/B2: 4.26775	Sterimol/B3: 5.22211
Sterimol/B4: 8.95233	Sterimol/L: 13.1926

Surface and Volume Properties
Accessible surface: 602.037	Positive charged surface: 437.677	Negative charged surface: 164.359	Volume: 345.25
Hydrophobic surface: 480.244	Hydrophilic surface: 121.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00438917
ASINEX-ZINC05027481