MMsINC Database Search


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

MMsINC code: MMs02456669

Type: Ionized
Formula: C₁₄H₂₆NO₅+

SMILES:

O1C(C)C(O)C([NH3+])CC1OC1CC(O)(CCC1)C(=O)C

InChI:

InChI=1/C14H25NO5/c1-8-13(17)11(15)6-12(19-8)20-10-4-3-5-14(18,7-10)9(2)16/h8,10-13,17-18H,3-7,15H2,1-2H3/p+1/t8-,10-,11-,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3437 kcal/mol

Physical Properties
Molecular Weight: 288.364 g/mol	logS: -0.99089	SlogP: -0.628	Reactive groups: 0

Topological Properties
Globularity: 0.107429	Sterimol/B1: 1.97609	Sterimol/B2: 4.16173	Sterimol/B3: 4.18712
Sterimol/B4: 6.78136	Sterimol/L: 15.1264

Surface and Volume Properties
Accessible surface: 536.957	Positive charged surface: 407.202	Negative charged surface: 129.755	Volume: 281.5
Hydrophobic surface: 348.344	Hydrophilic surface: 188.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 6

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:

Parent related molecule:

MMs02456668
NCID-ZINC05373197