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MMsINC code: MMs01267783

Type: Tautomer
Formula: C₁₂H₁₉NO₃

SMILES:

OC(CN(CCO)CCO)c1ccccc1

InChI:

InChI=1/C12H19NO3/c14-8-6-13(7-9-15)10-12(16)11-4-2-1-3-5-11/h1-5,12,14-16H,6-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0431 kcal/mol

Physical Properties
Molecular Weight: 225.288 g/mol	logS: -0.64871	SlogP: 0.1021	Reactive groups: 0

Topological Properties
Globularity: 0.116754	Sterimol/B1: 3.38048	Sterimol/B2: 3.90338	Sterimol/B3: 4.33767
Sterimol/B4: 4.39334	Sterimol/L: 12.837

Surface and Volume Properties
Accessible surface: 457.293	Positive charged surface: 334.248	Negative charged surface: 123.045	Volume: 231.5
Hydrophobic surface: 336.091	Hydrophilic surface: 121.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01267782
ENAMINE-ZINC02639072