MMsINC Database Search


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

MMsINC code: MMs00590260

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1cc(ccc1O)\C=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H17NO4/c1-3-22-17(20)13-5-7-14(8-6-13)18-11-12-4-9-15(19)16(10-12)21-2/h4-11,19H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.049 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.70699	SlogP: 3.3281	Reactive groups: 0

Topological Properties
Globularity: 0.0194143	Sterimol/B1: 2.55286	Sterimol/B2: 3.36158	Sterimol/B3: 3.51559
Sterimol/B4: 6.19885	Sterimol/L: 18.8135

Surface and Volume Properties
Accessible surface: 582.799	Positive charged surface: 396.555	Negative charged surface: 186.244	Volume: 290
Hydrophobic surface: 448.536	Hydrophilic surface: 134.263

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.