MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00794886

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(O\N=C(/N)\c1ccccc1)=O

InChI:

InChI=1/C16H14N2O4/c1-11(19)21-14-9-7-13(8-10-14)16(20)22-18-15(17)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.646 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.28175	SlogP: 2.0892	Reactive groups: 0

Topological Properties
Globularity: 0.00898734	Sterimol/B1: 2.77324	Sterimol/B2: 3.1106	Sterimol/B3: 3.39855
Sterimol/B4: 4.74692	Sterimol/L: 19.2873

Surface and Volume Properties
Accessible surface: 560.072	Positive charged surface: 305.342	Negative charged surface: 254.73	Volume: 276
Hydrophobic surface: 413.076	Hydrophilic surface: 146.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.