MMsINC Database Search


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MMsINC code: MMs02476381

Type: Ionized
Formula: C₈H₁₆NO₄+

SMILES:

OC1C(O)C2[NH+](CC1O)CCC2O

InChI:

InChI=1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5+,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3958 kcal/mol

Physical Properties
Molecular Weight: 190.219 g/mol	logS: 0.84667	SlogP: -3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.213597	Sterimol/B1: 3.03489	Sterimol/B2: 3.45141	Sterimol/B3: 3.70495
Sterimol/B4: 4.42826	Sterimol/L: 10.4808

Surface and Volume Properties
Accessible surface: 363.352	Positive charged surface: 293.632	Negative charged surface: 69.7204	Volume: 173.875
Hydrophobic surface: 179.028	Hydrophilic surface: 184.324

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs02476380
NCID-ZINC05572699