MMsINC Database Search


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MMsINC code: MMs01515346

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(CC=C)c1ccc(cc1OC)\C=N\NC(OC)=O

InChI:

InChI=1/C13H16N2O4/c1-4-7-19-11-6-5-10(8-12(11)17-2)9-14-15-13(16)18-3/h4-6,8-9H,1,7H2,2-3H3,(H,15,16)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3889 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.44406	SlogP: 1.9499	Reactive groups: 0

Topological Properties
Globularity: 0.013805	Sterimol/B1: 2.11821	Sterimol/B2: 2.51406	Sterimol/B3: 2.69417
Sterimol/B4: 8.72781	Sterimol/L: 16.3703

Surface and Volume Properties
Accessible surface: 542.74	Positive charged surface: 388.986	Negative charged surface: 153.754	Volume: 254
Hydrophobic surface: 365.477	Hydrophilic surface: 177.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.