MMsINC Database Search


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MMsINC code: MMs00135396

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8433 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -4.26458	SlogP: 1.92	Reactive groups: 0

Topological Properties
Globularity: 0.0488807	Sterimol/B1: 2.52294	Sterimol/B2: 4.55635	Sterimol/B3: 5.89625
Sterimol/B4: 5.96921	Sterimol/L: 17.0571

Surface and Volume Properties
Accessible surface: 567.939	Positive charged surface: 342.835	Negative charged surface: 225.104	Volume: 304.875
Hydrophobic surface: 442.957	Hydrophilic surface: 124.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00135395
ASINEX-ZINC00453214