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MMsINC code: MMs01318392

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(25)18-12-17(13-6-10-16(26-2)11-7-13)21-22(18)15-8-4-14(5-9-15)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)=93.4764 kcal/mol

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

Topological Properties
Globularity: 0.0194904	Sterimol/B1: 2.44615	Sterimol/B2: 2.62775	Sterimol/B3: 3.50563
Sterimol/B4: 7.94671	Sterimol/L: 18.8143

Surface and Volume Properties
Accessible surface: 619.571	Positive charged surface: 377.631	Negative charged surface: 241.94	Volume: 341
Hydrophobic surface: 435.213	Hydrophilic surface: 184.358

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

MMs01318393
ENAMINE-ZINC03229785