MMsINC Database Search


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

MMsINC code: MMs00342744

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC)c1cc(ccc1O)C1C2=C(NC(=O)C1)CCCC2=O

InChI:

InChI=1/C17H19NO4/c1-2-22-15-8-10(6-7-13(15)19)11-9-16(21)18-12-4-3-5-14(20)17(11)12/h6-8,11,19H,2-5,9H2,1H3,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5221 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.5402	SlogP: 2.4015	Reactive groups: 1

Topological Properties
Globularity: 0.184749	Sterimol/B1: 3.54706	Sterimol/B2: 4.31265	Sterimol/B3: 4.69053
Sterimol/B4: 6.3574	Sterimol/L: 14.0062

Surface and Volume Properties
Accessible surface: 525.86	Positive charged surface: 355.245	Negative charged surface: 170.615	Volume: 284.875
Hydrophobic surface: 356.65	Hydrophilic surface: 169.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.