MMsINC Database Search


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MMsINC code: MMs03269291

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C(N(N=O)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C10H12N2O3/c1-8(13)15-10(12(2)11-14)9-6-4-3-5-7-9/h3-7,10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8415 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.85499	SlogP: 1.957	Reactive groups: 0

Topological Properties
Globularity: 0.083397	Sterimol/B1: 2.43209	Sterimol/B2: 3.21794	Sterimol/B3: 3.67816
Sterimol/B4: 6.61461	Sterimol/L: 12.2087

Surface and Volume Properties
Accessible surface: 415.078	Positive charged surface: 235.734	Negative charged surface: 179.344	Volume: 196.375
Hydrophobic surface: 386.861	Hydrophilic surface: 28.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.