MMsINC Database Search


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MMsINC code: MMs02227247

Type: Neutral
Formula: C₁₂H₁₉NO₄

SMILES:

O(C)c1cccc(OC)c1N(CCO)CCO

InChI:

InChI=1/C12H19NO4/c1-16-10-4-3-5-11(17-2)12(10)13(6-8-14)7-9-15/h3-5,14-15H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.253 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -1.00797	SlogP: 0.4948	Reactive groups: 0

Topological Properties
Globularity: 0.358585	Sterimol/B1: 2.01255	Sterimol/B2: 3.03855	Sterimol/B3: 5.28812
Sterimol/B4: 9.06585	Sterimol/L: 10.9456

Surface and Volume Properties
Accessible surface: 465.483	Positive charged surface: 395.911	Negative charged surface: 69.5725	Volume: 237.625
Hydrophobic surface: 366.297	Hydrophilic surface: 99.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.