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MMsINC code: MMs00533208

Type: Ionized
Formula: C₁₃H₂₂NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])C1CCC(CC1)C

InChI:

InChI=1/C13H23NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/p-1/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7308 kcal/mol

Physical Properties
Molecular Weight: 240.323 g/mol	logS: -3.11989	SlogP: 0.7034	Reactive groups: 0

Topological Properties
Globularity: 0.120664	Sterimol/B1: 2.55406	Sterimol/B2: 3.35975	Sterimol/B3: 3.5945
Sterimol/B4: 5.74298	Sterimol/L: 13.1188

Surface and Volume Properties
Accessible surface: 465.848	Positive charged surface: 314.259	Negative charged surface: 151.59	Volume: 250.125
Hydrophobic surface: 312.974	Hydrophilic surface: 152.874

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:

MMs00533207
CHEMBLOCK-ZINC02601571