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MMsINC code: MMs01958499

Type: Neutral
Formula: C₂₁H₁₄N₂O₄

SMILES:

O(C(C(O)=O)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C21H14N2O4/c1-11(21(25)26)27-12-6-7-17-16(10-12)14-8-9-22-18-13-4-2-3-5-15(13)20(24)23(17)19(14)18/h2-11H,1H3,(H,25,26)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1629 kcal/mol

Physical Properties
Molecular Weight: 358.353 g/mol	logS: -5.43565	SlogP: 3.7103	Reactive groups: 0

Topological Properties
Globularity: 0.0181989	Sterimol/B1: 2.16955	Sterimol/B2: 3.81183	Sterimol/B3: 4.02416
Sterimol/B4: 6.91972	Sterimol/L: 18.353

Surface and Volume Properties
Accessible surface: 569.486	Positive charged surface: 313.779	Negative charged surface: 240.255	Volume: 319.625
Hydrophobic surface: 399.71	Hydrophilic surface: 169.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01958500
IBS-ZINC06624426