MMsINC Database Search


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MMsINC code: MMs00501540

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C12H17NO3/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7,11H,3,8,13H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5255 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.71748	SlogP: 1.7437	Reactive groups: 1

Topological Properties
Globularity: 0.0751829	Sterimol/B1: 2.54147	Sterimol/B2: 2.54636	Sterimol/B3: 4.83634
Sterimol/B4: 4.9878	Sterimol/L: 16.709

Surface and Volume Properties
Accessible surface: 470.057	Positive charged surface: 342.198	Negative charged surface: 127.859	Volume: 225.75
Hydrophobic surface: 354.693	Hydrophilic surface: 115.364

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.