MMsINC Database Search


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

MMsINC code: MMs00083053

Type: Ionized
Formula: C₁₄H₁₇N₂O₄-

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CCC(=O)[O-]

InChI:

InChI=1/C14H18N2O4/c17-13(5-6-14(18)19)15-11-3-1-2-4-12(11)16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4858 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -1.82599	SlogP: -0.0082	Reactive groups: 0

Topological Properties
Globularity: 0.110551	Sterimol/B1: 2.57005	Sterimol/B2: 3.51281	Sterimol/B3: 3.55615
Sterimol/B4: 8.76642	Sterimol/L: 13.9775

Surface and Volume Properties
Accessible surface: 500.706	Positive charged surface: 326.091	Negative charged surface: 174.615	Volume: 262
Hydrophobic surface: 346.776	Hydrophilic surface: 153.93

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

MMs00083052
ASINEX-ZINC00153615