MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00726156

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1c(cccc1OC)C(=O)NCCOC

InChI:

InChI=1/C12H17NO4/c1-15-8-7-13-12(14)9-5-4-6-10(16-2)11(9)17-3/h4-6H,7-8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3801 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.77441	SlogP: 1.08	Reactive groups: 0

Topological Properties
Globularity: 0.0396002	Sterimol/B1: 2.49007	Sterimol/B2: 3.65173	Sterimol/B3: 3.90901
Sterimol/B4: 6.30245	Sterimol/L: 15.6919

Surface and Volume Properties
Accessible surface: 485.097	Positive charged surface: 401.84	Negative charged surface: 83.2564	Volume: 236
Hydrophobic surface: 436.813	Hydrophilic surface: 48.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.