MMsINC Database Search


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

MMsINC code: MMs03482371

Type: Ionized
Formula: C₇H₁₆NO₅+

SMILES:

O(C)C1C(O)C([NH3+])C(O)C(O)C1O

InChI:

InChI=1/C7H15NO5/c1-13-7-4(10)2(8)3(9)5(11)6(7)12/h2-7,9-12H,8H2,1H3/p+1/t2-,3-,4+,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0228 kcal/mol

Physical Properties
Molecular Weight: 194.207 g/mol	logS: 1.26117	SlogP: -3.9309	Reactive groups: 0

Topological Properties
Globularity: 0.113698	Sterimol/B1: 2.73092	Sterimol/B2: 3.09034	Sterimol/B3: 3.68988
Sterimol/B4: 5.35551	Sterimol/L: 10.5977

Surface and Volume Properties
Accessible surface: 365.566	Positive charged surface: 293.937	Negative charged surface: 71.6289	Volume: 173.125
Hydrophobic surface: 154.841	Hydrophilic surface: 210.725

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03482370
PUBCHEM-ZINC05998329