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MMsINC code: MMs01318382

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1nn(-c2ccccc2C(O)=O)c(c1)C(OCC)=O

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(25)18-12-16(13-8-10-14(26-2)11-9-13)21-22(18)17-7-5-4-6-15(17)19(23)24/h4-12H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.67 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.81561	SlogP: 3.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0771021	Sterimol/B1: 2.90749	Sterimol/B2: 4.20877	Sterimol/B3: 5.31399
Sterimol/B4: 6.48265	Sterimol/L: 17.9399

Surface and Volume Properties
Accessible surface: 621.09	Positive charged surface: 397.76	Negative charged surface: 223.33	Volume: 341.125
Hydrophobic surface: 466.954	Hydrophilic surface: 154.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01318383
ENAMINE-ZINC03229773