MMsINC Database Search


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MMsINC code: MMs00601719

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)c1cc(O)cc(O)c1

InChI:

InChI=1/C15H14N2O4/c1-21-14-4-2-10(3-5-14)9-16-17-15(20)11-6-12(18)8-13(19)7-11/h2-9,18-19H,1H3,(H,17,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3083 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.86463	SlogP: 1.8703	Reactive groups: 0

Topological Properties
Globularity: 0.00359438	Sterimol/B1: 2.37115	Sterimol/B2: 2.37905	Sterimol/B3: 2.83252
Sterimol/B4: 5.65229	Sterimol/L: 18.3281

Surface and Volume Properties
Accessible surface: 545.363	Positive charged surface: 346.418	Negative charged surface: 198.945	Volume: 264.375
Hydrophobic surface: 353.613	Hydrophilic surface: 191.75

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: no related molecules available.