MMsINC Database Search


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MMsINC code: MMs03082758

Type: Ionized
Formula: C₈H₁₆NO₃+

SMILES:

OC1C2[NH+](CC1O)CCCC2O

InChI:

InChI=1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/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)=52.0053 kcal/mol

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

Topological Properties
Globularity: 0.225133	Sterimol/B1: 3.04096	Sterimol/B2: 3.13889	Sterimol/B3: 3.35917
Sterimol/B4: 4.86318	Sterimol/L: 9.61913

Surface and Volume Properties
Accessible surface: 352.24	Positive charged surface: 294.444	Negative charged surface: 57.7961	Volume: 167.25
Hydrophobic surface: 212.852	Hydrophilic surface: 139.388

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:

MMs03082757
PUBCHEM-ZINC03875042