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MMsINC code: MMs00477584

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1c1nc3c(cccc3)c(c1)C(O)=O)cccc2

InChI:

InChI=1/C20H14N2O4/c1-22-16-9-5-3-7-12(16)18(23)17(19(22)24)15-10-13(20(25)26)11-6-2-4-8-14(11)21-15/h2-10,23H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5089 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -4.27163	SlogP: 3.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0705155	Sterimol/B1: 2.53832	Sterimol/B2: 3.19565	Sterimol/B3: 4.69467
Sterimol/B4: 6.83742	Sterimol/L: 16.2959

Surface and Volume Properties
Accessible surface: 553.178	Positive charged surface: 324.538	Negative charged surface: 223.516	Volume: 311.5
Hydrophobic surface: 395.405	Hydrophilic surface: 157.773

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

MMs00477585
AURORAFEINCHEMIE-ZINC06664798