MMsINC Database Search


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MMsINC code: MMs03654449

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

o1c(ccc1\C=C\C(=O)NCCCOC)C

InChI:

InChI=1/C12H17NO3/c1-10-4-5-11(16-10)6-7-12(14)13-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3,(H,13,14)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.908 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.4462	SlogP: 1.75392	Reactive groups: 0

Topological Properties
Globularity: 0.0106374	Sterimol/B1: 2.25472	Sterimol/B2: 2.37662	Sterimol/B3: 2.51218
Sterimol/B4: 6.00905	Sterimol/L: 17.8579

Surface and Volume Properties
Accessible surface: 511.777	Positive charged surface: 359.388	Negative charged surface: 152.389	Volume: 228
Hydrophobic surface: 443.875	Hydrophilic surface: 67.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.