MMsINC Database Search


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

MMsINC code: MMs02550104

Type: Ionized
Formula: C₁₂H₂₀NO₃-

SMILES:

O=C(C(N)C(=O)[O-])CCCC1CCCCC1

InChI:

InChI=1/C12H21NO3/c13-11(12(15)16)10(14)8-4-7-9-5-2-1-3-6-9/h9,11H,1-8,13H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2915 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -3.58317	SlogP: 0.3833	Reactive groups: 1

Topological Properties
Globularity: 0.0474129	Sterimol/B1: 2.88444	Sterimol/B2: 3.04151	Sterimol/B3: 3.50088
Sterimol/B4: 4.25532	Sterimol/L: 15.3235

Surface and Volume Properties
Accessible surface: 466.182	Positive charged surface: 324.873	Negative charged surface: 141.31	Volume: 230.75
Hydrophobic surface: 305.479	Hydrophilic surface: 160.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02550103
OAKWOOD-ZINC04254048