MMsINC Database Search


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

PUBCHEM-ZINC01845360

MMsINC code: MMs02823723

Type: Ionized
Formula: C₆H₈NO₃-

SMILES:

O=C(NCC(=O)[O-])C1CC1

InChI:

InChI=1/C6H9NO3/c8-5(9)3-7-6(10)4-1-2-4/h4H,1-3H2,(H,7,10)(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0961 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.134 g/mol	logS: -0.32826	SlogP: -1.7375	Reactive groups: 0

Topological Properties
Globularity: 0.081032	Sterimol/B1: 2.39201	Sterimol/B2: 3.47133	Sterimol/B3: 3.53026
Sterimol/B4: 3.8968	Sterimol/L: 11.3953

Surface and Volume Properties
Accessible surface: 326.904	Positive charged surface: 184.641	Negative charged surface: 142.264	Volume: 129.625
Hydrophobic surface: 150.143	Hydrophilic surface: 176.761

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

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:

MMs02823722
PUBCHEM-ZINC01845360