MMsINC Database Search


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MMsINC code: MMs02991221

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(OCCC)=O

InChI:

InChI=1/C21H23NO4/c1-3-14-26-21(24)18(22-20(23)16-10-6-5-7-11-16)15-17-12-8-9-13-19(17)25-4-2/h5-13,15H,3-4,14H2,1-2H3,(H,22,23)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.185 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.18502	SlogP: 3.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0534633	Sterimol/B1: 2.32371	Sterimol/B2: 3.35453	Sterimol/B3: 3.5071
Sterimol/B4: 11.2254	Sterimol/L: 16.2879

Surface and Volume Properties
Accessible surface: 659.577	Positive charged surface: 418.238	Negative charged surface: 241.339	Volume: 354.875
Hydrophobic surface: 551.312	Hydrophilic surface: 108.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.