MMsINC Database Search


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

MMsINC code: MMs00483984

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

Oc1ccc(cc1)CC(N(C(OC(C)(C)C)=O)C)C(O)=O

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-14(20)16(4)12(13(18)19)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9184 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.17883	SlogP: 2.25477	Reactive groups: 0

Topological Properties
Globularity: 0.220837	Sterimol/B1: 2.1844	Sterimol/B2: 5.13297	Sterimol/B3: 5.54408
Sterimol/B4: 6.78969	Sterimol/L: 11.4974

Surface and Volume Properties
Accessible surface: 515.707	Positive charged surface: 342.877	Negative charged surface: 172.83	Volume: 283.625
Hydrophobic surface: 318.103	Hydrophilic surface: 197.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00483985
BACHEM-ZINC02560863