MMsINC Database Search


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MMsINC code: MMs03347366

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1ccccc1C(=O)N\N=C(/C)\c1ccc(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.087 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.75846	SlogP: 1.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0774158	Sterimol/B1: 2.3319	Sterimol/B2: 3.01026	Sterimol/B3: 4.34523
Sterimol/B4: 8.24125	Sterimol/L: 13.1638

Surface and Volume Properties
Accessible surface: 512.531	Positive charged surface: 304.491	Negative charged surface: 208.039	Volume: 262.125
Hydrophobic surface: 326.791	Hydrophilic surface: 185.74

Pharmacophoric Properties
Hydrogen bond donors: 4	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.