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MMsINC code: MMs02639429

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-3-16-10-6-4-9(5-7-10)11(13)8-12(14)15-2/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)=43.4356 kcal/mol

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

Topological Properties
Globularity: 0.0591444	Sterimol/B1: 2.74978	Sterimol/B2: 2.9869	Sterimol/B3: 4.41912
Sterimol/B4: 4.56073	Sterimol/L: 16.3211

Surface and Volume Properties
Accessible surface: 476.349	Positive charged surface: 345.931	Negative charged surface: 130.419	Volume: 225.625
Hydrophobic surface: 360.744	Hydrophilic surface: 115.605

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

MMs02639430
PUBCHEM-ZINC00206847