MMsINC Database Search


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MMsINC code: MMs00445449

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1cc2c(n(C(=O)c3cccnc3)c(C)c2CC(O)=O)cc1

InChI:

InChI=1/C18H16N2O4/c1-11-14(9-17(21)22)15-8-13(24-2)5-6-16(15)20(11)18(23)12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8821 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -2.8605	SlogP: 2.66889	Reactive groups: 0

Topological Properties
Globularity: 0.104096	Sterimol/B1: 3.84264	Sterimol/B2: 3.91392	Sterimol/B3: 3.93127
Sterimol/B4: 8.24572	Sterimol/L: 14.51

Surface and Volume Properties
Accessible surface: 556.291	Positive charged surface: 352.634	Negative charged surface: 200.61	Volume: 302.625
Hydrophobic surface: 411.99	Hydrophilic surface: 144.301

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

MMs00445450
AURORAFEINCHEMIE-ZINC00000544