MMsINC Database Search


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MMsINC code: MMs00455606

Type: Ionized
Formula: C₈H₁₄NO₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])C

InChI:

InChI=1/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4332 kcal/mol

Physical Properties
Molecular Weight: 172.204 g/mol	logS: -1.27273	SlogP: -0.7129	Reactive groups: 0

Topological Properties
Globularity: 0.187276	Sterimol/B1: 2.48396	Sterimol/B2: 3.04533	Sterimol/B3: 3.73108
Sterimol/B4: 5.74856	Sterimol/L: 11.3604

Surface and Volume Properties
Accessible surface: 374.45	Positive charged surface: 223.191	Negative charged surface: 151.259	Volume: 172.875
Hydrophobic surface: 218.277	Hydrophilic surface: 156.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00455605
AURORAFEINCHEMIE-ZINC03123569