MMsINC Database Search


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

MMsINC code: MMs02632008

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

Oc1ccc(cc1)C1N(CC(O)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,12-13,17,19H,7H2,1-2H3/t8-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6533 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -1.76312	SlogP: 0.5261	Reactive groups: 0

Topological Properties
Globularity: 0.205704	Sterimol/B1: 3.58438	Sterimol/B2: 3.83845	Sterimol/B3: 4.04102
Sterimol/B4: 6.96112	Sterimol/L: 12.4483

Surface and Volume Properties
Accessible surface: 489.001	Positive charged surface: 299.904	Negative charged surface: 189.097	Volume: 266.875
Hydrophobic surface: 275.417	Hydrophilic surface: 213.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02632011
PUBCHEM-ZINC00082211