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MMsINC code: MMs01771247

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6852 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.07378	SlogP: 2.71337	Reactive groups: 0

Topological Properties
Globularity: 0.0119171	Sterimol/B1: 2.57397	Sterimol/B2: 2.77211	Sterimol/B3: 2.78795
Sterimol/B4: 8.17813	Sterimol/L: 18.8511

Surface and Volume Properties
Accessible surface: 603.865	Positive charged surface: 364.55	Negative charged surface: 233.756	Volume: 327.5
Hydrophobic surface: 376.315	Hydrophilic surface: 227.55

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01771248
IBS-ZINC01514078