MMsINC Database Search


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MMsINC code: MMs03326685

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C)c1cc(ccc1O)/C(=N/NC(OC)=O)/C

InChI:

InChI=1/C11H14N2O4/c1-7(12-13-11(15)17-3)8-4-5-9(14)10(6-8)16-2/h4-6,14H,1-3H3,(H,13,15)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7035 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -1.84166	SlogP: 1.4808	Reactive groups: 0

Topological Properties
Globularity: 0.063982	Sterimol/B1: 2.09449	Sterimol/B2: 2.15427	Sterimol/B3: 4.29986
Sterimol/B4: 7.25408	Sterimol/L: 14.6267

Surface and Volume Properties
Accessible surface: 473.279	Positive charged surface: 342.749	Negative charged surface: 130.53	Volume: 219.875
Hydrophobic surface: 339.43	Hydrophilic surface: 133.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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.