MMsINC Database Search


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

MMsINC code: MMs03266895

Type: Ionized
Formula: C₈H₁₆NO₃+

SMILES:

OC1C(O)C2[NH+](CC1O)CCC2

InChI:

InChI=1/C8H15NO3/c10-6-4-9-3-1-2-5(9)7(11)8(6)12/h5-8,10-12H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2553 kcal/mol

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

Topological Properties
Globularity: 0.131592	Sterimol/B1: 2.7961	Sterimol/B2: 2.94845	Sterimol/B3: 4.08525
Sterimol/B4: 4.36852	Sterimol/L: 10.0929

Surface and Volume Properties
Accessible surface: 355.2	Positive charged surface: 285.727	Negative charged surface: 69.473	Volume: 167.125
Hydrophobic surface: 210.057	Hydrophilic surface: 145.143

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:

MMs03266894
PUBCHEM-ZINC05426185