MMsINC Database Search


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

MMsINC code: MMs02147433

Type: Ionized
Formula: C₁₂H₁₈NO₃-

SMILES:

O=C([O-])C12CC(NC(=O)C)(CCC1)CCC2

InChI:

InChI=1/C12H19NO3/c1-9(14)13-12-6-2-4-11(8-12,10(15)16)5-3-7-12/h2-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0814 kcal/mol

Physical Properties
Molecular Weight: 224.28 g/mol	logS: -1.36787	SlogP: 0.3555	Reactive groups: 0

Topological Properties
Globularity: 0.284658	Sterimol/B1: 4.09288	Sterimol/B2: 4.1441	Sterimol/B3: 4.22102
Sterimol/B4: 4.24223	Sterimol/L: 12.6054

Surface and Volume Properties
Accessible surface: 416.246	Positive charged surface: 278.353	Negative charged surface: 137.893	Volume: 218
Hydrophobic surface: 300.369	Hydrophilic surface: 115.877

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

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:

MMs02147432
MAYBRIDGE-ZINC00190154