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MMsINC code: MMs01771248

Type: Ionized
Formula: C₂₀H₁₅N₂O₅-

SMILES:

O(C)c1cc2c([nH]cc2CCN2C(=O)c3c(ccc(c3)C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C20H16N2O5/c1-27-13-3-5-17-15(9-13)12(10-21-17)6-7-22-18(23)14-4-2-11(20(25)26)8-16(14)19(22)24/h2-5,8-10,21H,6-7H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6061 kcal/mol

Physical Properties
Molecular Weight: 363.349 g/mol	logS: -4.33423	SlogP: 1.37867	Reactive groups: 0

Topological Properties
Globularity: 0.0133131	Sterimol/B1: 2.57523	Sterimol/B2: 2.68192	Sterimol/B3: 2.82558
Sterimol/B4: 8.30137	Sterimol/L: 18.2836

Surface and Volume Properties
Accessible surface: 601.049	Positive charged surface: 336.633	Negative charged surface: 258.857	Volume: 324.75
Hydrophobic surface: 383.391	Hydrophilic surface: 217.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01771247
IBS-ZINC01514078