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MMsINC code: MMs01822275

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(CC(O)=O)c1ccccc1\C=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O

InChI:

InChI=1/C20H16N2O6/c1-12-6-2-4-8-15(12)22-19(26)14(18(25)21-20(22)27)10-13-7-3-5-9-16(13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0304 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -4.73566	SlogP: 2.12482	Reactive groups: 0

Topological Properties
Globularity: 0.0630529	Sterimol/B1: 2.4632	Sterimol/B2: 4.17168	Sterimol/B3: 5.22444
Sterimol/B4: 7.63218	Sterimol/L: 16.2205

Surface and Volume Properties
Accessible surface: 616.051	Positive charged surface: 347.438	Negative charged surface: 268.613	Volume: 335
Hydrophobic surface: 398.881	Hydrophilic surface: 217.17

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

MMs01822276
IBS-ZINC02278034