MMsINC Database Search


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

NCID-ZINC05837575

MMsINC code: MMs02504888

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

OC1C(O)C(O)CNC1C

InChI:

InChI=1/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.77409	SlogP: -1.9392	Reactive groups: 0

Topological Properties
Globularity: 0.224395	Sterimol/B1: 2.98691	Sterimol/B2: 3.29041	Sterimol/B3: 3.95897
Sterimol/B4: 4.40046	Sterimol/L: 8.83678

Surface and Volume Properties
Accessible surface: 325.652	Positive charged surface: 258.777	Negative charged surface: 66.8758	Volume: 139.5
Hydrophobic surface: 155.436	Hydrophilic surface: 170.216

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02504889
NCID-ZINC05837575