MMsINC Database Search


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MMsINC code: MMs02194823

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O(C(=O)c1nc(ccc1)C(OC)=O)c1ccc(nc1)C

InChI:

InChI=1/C14H12N2O4/c1-9-6-7-10(8-15-9)20-14(18)12-5-3-4-11(16-12)13(17)19-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2197 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -1.98362	SlogP: 1.79082	Reactive groups: 0

Topological Properties
Globularity: 0.0391121	Sterimol/B1: 3.48109	Sterimol/B2: 3.51416	Sterimol/B3: 4.80775
Sterimol/B4: 6.02414	Sterimol/L: 15.4365

Surface and Volume Properties
Accessible surface: 521.716	Positive charged surface: 339.88	Negative charged surface: 181.836	Volume: 250
Hydrophobic surface: 406.048	Hydrophilic surface: 115.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.