MMsINC Database Search


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

IBS-ZINC00499399

MMsINC code: MMs01740451

Type: Tautomer
Formula: C₇H₁₁NO₂

SMILES:

OC=1CCCCC=1C(=O)N

InChI:

InChI=1/C7H11NO2/c8-7(10)5-3-1-2-4-6(5)9/h9H,1-4H2,(H2,8,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8229 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.17 g/mol	logS: -0.68826	SlogP: 0.8578	Reactive groups: 0

Topological Properties
Globularity: 0.103432	Sterimol/B1: 2.52126	Sterimol/B2: 2.54099	Sterimol/B3: 3.38499
Sterimol/B4: 5.88349	Sterimol/L: 9.77987

Surface and Volume Properties
Accessible surface: 315.057	Positive charged surface: 227.28	Negative charged surface: 87.7771	Volume: 136.5
Hydrophobic surface: 178.099	Hydrophilic surface: 136.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs01740450
IBS-ZINC00499399