MMsINC Database Search


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MMsINC code: MMs02213790

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C)c1ccccc1C(=O)N\N=C\c1ccc(O)cc1O

InChI:

InChI=1/C15H14N2O4/c1-21-14-5-3-2-4-12(14)15(20)17-16-9-10-6-7-11(18)8-13(10)19/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)=108.322 kcal/mol

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

Topological Properties
Globularity: 0.00456727	Sterimol/B1: 2.36965	Sterimol/B2: 2.3803	Sterimol/B3: 2.53341
Sterimol/B4: 7.46798	Sterimol/L: 16.8153

Surface and Volume Properties
Accessible surface: 531.751	Positive charged surface: 349.444	Negative charged surface: 182.308	Volume: 264
Hydrophobic surface: 377.267	Hydrophilic surface: 154.484

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.