MMsINC Database Search


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

MMsINC code: MMs01580368

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)Nc1cc(ccc1)C)C)=O

InChI:

InChI=1/C17H17NO4/c1-11-4-3-5-14(10-11)18-16(20)12(2)22-17(21)13-6-8-15(19)9-7-13/h3-10,12,19H,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2868 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.20222	SlogP: 2.88462	Reactive groups: 0

Topological Properties
Globularity: 0.0299005	Sterimol/B1: 2.92776	Sterimol/B2: 3.41029	Sterimol/B3: 4.57035
Sterimol/B4: 4.84015	Sterimol/L: 18.2096

Surface and Volume Properties
Accessible surface: 559.033	Positive charged surface: 326.841	Negative charged surface: 232.191	Volume: 288.875
Hydrophobic surface: 420.224	Hydrophilic surface: 138.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.