MMsINC Database Search


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

MMsINC code: MMs03806784

Type: Ionized
Formula: C₁₃H₂₀NO₄+

SMILES:

OC1C([NH+](CC1O)Cc1ccccc1)C(O)CO

InChI:

InChI=1/C13H19NO4/c15-8-11(17)12-13(18)10(16)7-14(12)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2/p+1/t10-,11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6564 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -0.57062	SlogP: -2.2049	Reactive groups: 0

Topological Properties
Globularity: 0.13828	Sterimol/B1: 2.60106	Sterimol/B2: 4.13595	Sterimol/B3: 5.34281
Sterimol/B4: 5.55001	Sterimol/L: 12.712

Surface and Volume Properties
Accessible surface: 462.602	Positive charged surface: 320.725	Negative charged surface: 141.877	Volume: 249.25
Hydrophobic surface: 292.603	Hydrophilic surface: 169.999

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03806783
PUBCHEM-ZINC06579915