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MMsINC code: MMs00024347

Type: Ionized
Formula: C₈H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0077 kcal/mol

Physical Properties
Molecular Weight: 172.204 g/mol	logS: -1.58618	SlogP: -0.7129	Reactive groups: 0

Topological Properties
Globularity: 0.236296	Sterimol/B1: 2.21411	Sterimol/B2: 2.86426	Sterimol/B3: 4.93497
Sterimol/B4: 6.01799	Sterimol/L: 10.2955

Surface and Volume Properties
Accessible surface: 375.67	Positive charged surface: 227.139	Negative charged surface: 148.532	Volume: 174.25
Hydrophobic surface: 218.973	Hydrophilic surface: 156.697

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

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:

MMs00024346
ALFAAESAR-ZINC03865059