MMsINC Database Search


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MMsINC code: MMs00455546

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(CC(=O)NC(C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C12H15NO4/c1-9(12(15)16-2)13-11(14)8-17-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4195 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.34321	SlogP: 0.7431	Reactive groups: 0

Topological Properties
Globularity: 0.0328618	Sterimol/B1: 2.23429	Sterimol/B2: 2.3972	Sterimol/B3: 3.99941
Sterimol/B4: 5.45926	Sterimol/L: 16.9633

Surface and Volume Properties
Accessible surface: 487.714	Positive charged surface: 324.903	Negative charged surface: 162.81	Volume: 228.375
Hydrophobic surface: 380.035	Hydrophilic surface: 107.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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.