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MMsINC code: MMs00438917

Type: Neutral
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,1,11H2,2-5H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.089 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.58454	SlogP: 3.0457	Reactive groups: 0

Topological Properties
Globularity: 0.312965	Sterimol/B1: 3.3219	Sterimol/B2: 4.86926	Sterimol/B3: 6.11869
Sterimol/B4: 7.88313	Sterimol/L: 13.3319

Surface and Volume Properties
Accessible surface: 606.453	Positive charged surface: 434.835	Negative charged surface: 171.617	Volume: 345.375
Hydrophobic surface: 503.013	Hydrophilic surface: 103.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00438919
ASINEX-ZINC05027481