MMsINC Database Search


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

MMsINC code: MMs00346441

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1c2c(C3CC1(N(CCOC)C(=O)C3C(O)=O)C)cccc2

InChI:

InChI=1/C16H19NO5/c1-16-9-11(10-5-3-4-6-12(10)22-16)13(15(19)20)14(18)17(16)7-8-21-2/h3-6,11,13H,7-9H2,1-2H3,(H,19,20)/t11-,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3887 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.18901	SlogP: 1.4583	Reactive groups: 0

Topological Properties
Globularity: 0.185636	Sterimol/B1: 2.43465	Sterimol/B2: 2.60527	Sterimol/B3: 5.47804
Sterimol/B4: 7.13722	Sterimol/L: 13.6935

Surface and Volume Properties
Accessible surface: 496.037	Positive charged surface: 345.029	Negative charged surface: 151.008	Volume: 281.125
Hydrophobic surface: 376.154	Hydrophilic surface: 119.883

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

MMs00346442
ASINEX-ZINC04511918