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MMsINC code: MMs01897906

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(CC(O)=O)c1ccccc1\C=C/1\C(=O)N(c2cc(ccc2)C)C(=O)NC\1=O

InChI:

InChI=1/C20H16N2O6/c1-12-5-4-7-14(9-12)22-19(26)15(18(25)21-20(22)27)10-13-6-2-3-8-16(13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.099 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -5.04911	SlogP: 2.12482	Reactive groups: 0

Topological Properties
Globularity: 0.129647	Sterimol/B1: 3.24929	Sterimol/B2: 4.02919	Sterimol/B3: 5.55337
Sterimol/B4: 7.27785	Sterimol/L: 17.078

Surface and Volume Properties
Accessible surface: 623.127	Positive charged surface: 358.341	Negative charged surface: 264.786	Volume: 335.25
Hydrophobic surface: 394.944	Hydrophilic surface: 228.183

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01897907
IBS-ZINC04815221