MMsINC Database Search


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MMsINC code: MMs03224127

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)\C=N\O)C

InChI:

InChI=1/C11H12N2O4/c1-17-11(15)9(7-12-16)13-10(14)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,13,14)/b12-7+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.518 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.78695	SlogP: 0.418	Reactive groups: 0

Topological Properties
Globularity: 0.0915403	Sterimol/B1: 2.35424	Sterimol/B2: 2.9698	Sterimol/B3: 3.98268
Sterimol/B4: 7.70027	Sterimol/L: 13.9417

Surface and Volume Properties
Accessible surface: 471.335	Positive charged surface: 287.477	Negative charged surface: 183.858	Volume: 215.5
Hydrophobic surface: 310.132	Hydrophilic surface: 161.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.