MMsINC Database Search


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

MMsINC code: MMs02453605

Type: Ionized
Formula: C₁₃H₂₁N₂O₄-

SMILES:

O=C([O-])C1N(CCC1)C(=O)CNC(=O)CCCCC

InChI:

InChI=1/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5998 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.39315	SlogP: -0.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0237481	Sterimol/B1: 2.82309	Sterimol/B2: 3.61179	Sterimol/B3: 4.07357
Sterimol/B4: 4.49136	Sterimol/L: 18.2162

Surface and Volume Properties
Accessible surface: 545.473	Positive charged surface: 375.78	Negative charged surface: 169.694	Volume: 264.75
Hydrophobic surface: 364.283	Hydrophilic surface: 181.19

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:

MMs02453604
NCID-ZINC05341277