MMsINC Database Search


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

MMsINC code: MMs02476377

Type: Ionized
Formula: C₈H₁₆NO₃+

SMILES:

OC1C2[NH+](CCC1O)CCC2O

InChI:

InChI=1/C8H15NO3/c10-5-1-3-9-4-2-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4235 kcal/mol

Physical Properties
Molecular Weight: 174.22 g/mol	logS: 0.44236	SlogP: -2.87	Reactive groups: 0

Topological Properties
Globularity: 0.188042	Sterimol/B1: 2.94459	Sterimol/B2: 3.16866	Sterimol/B3: 3.82353
Sterimol/B4: 4.71756	Sterimol/L: 9.675

Surface and Volume Properties
Accessible surface: 347.885	Positive charged surface: 286.427	Negative charged surface: 61.4578	Volume: 168.25
Hydrophobic surface: 204.592	Hydrophilic surface: 143.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02476376
NCID-ZINC05572694