MMsINC Database Search


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MMsINC code: MMs00135395

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(O)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9037 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.00413	SlogP: 3.2547	Reactive groups: 0

Topological Properties
Globularity: 0.0341457	Sterimol/B1: 2.49527	Sterimol/B2: 4.19459	Sterimol/B3: 5.97017
Sterimol/B4: 6.27243	Sterimol/L: 17.3279

Surface and Volume Properties
Accessible surface: 579.988	Positive charged surface: 374.002	Negative charged surface: 205.987	Volume: 302.75
Hydrophobic surface: 450.141	Hydrophilic surface: 129.847

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

MMs00135396
ASINEX-ZINC00453214