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MMsINC code: MMs00538109

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CCCC)c1ccccc1N\C(=C/C(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C20H21NO4/c1-2-3-13-25-19-12-8-7-11-16(19)21-17(20(23)24)14-18(22)15-9-5-4-6-10-15/h4-12,14,21H,2-3,13H2,1H3,(H,23,24)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.378 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.94238	SlogP: 4.1288	Reactive groups: 1

Topological Properties
Globularity: 0.0587074	Sterimol/B1: 2.28528	Sterimol/B2: 3.9656	Sterimol/B3: 4.10495
Sterimol/B4: 8.98788	Sterimol/L: 18.5389

Surface and Volume Properties
Accessible surface: 637.762	Positive charged surface: 386.295	Negative charged surface: 251.467	Volume: 334.5
Hydrophobic surface: 500.688	Hydrophilic surface: 137.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00538110
CHEMBLOCK-ZINC03618998