MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00533206

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1512 kcal/mol

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

Topological Properties
Globularity: 0.103278	Sterimol/B1: 3.54837	Sterimol/B2: 3.57746	Sterimol/B3: 4.17102
Sterimol/B4: 4.7642	Sterimol/L: 14.3556

Surface and Volume Properties
Accessible surface: 474.92	Positive charged surface: 326.653	Negative charged surface: 148.268	Volume: 250.5
Hydrophobic surface: 316.92	Hydrophilic surface: 158

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:

MMs00533205
CHEMBLOCK-ZINC02601570