MMsINC Database Search


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MMsINC code: MMs03310579

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)=41.7137 kcal/mol

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

Topological Properties
Globularity: 0.246666	Sterimol/B1: 3.07038	Sterimol/B2: 3.64812	Sterimol/B3: 3.77745
Sterimol/B4: 4.1577	Sterimol/L: 9.61516

Surface and Volume Properties
Accessible surface: 350.759	Positive charged surface: 293.671	Negative charged surface: 57.0876	Volume: 167.875
Hydrophobic surface: 205.277	Hydrophilic surface: 145.482

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:

MMs03310578
PUBCHEM-ZINC05572693