MMsINC Database Search


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

NCID-ZINC03870708

MMsINC code: MMs02381351

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

OC1C(O)C(NC1CO)CO

InChI:

InChI=1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5+,6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8988 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.30384	SlogP: -2.9668	Reactive groups: 0

Topological Properties
Globularity: 0.171323	Sterimol/B1: 2.54416	Sterimol/B2: 3.14227	Sterimol/B3: 3.37552
Sterimol/B4: 4.57778	Sterimol/L: 9.82552

Surface and Volume Properties
Accessible surface: 342.177	Positive charged surface: 282.752	Negative charged surface: 59.4243	Volume: 148.625
Hydrophobic surface: 155.469	Hydrophilic surface: 186.708

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02381352
NCID-ZINC03870708