MMsINC Database Search


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

MMsINC code: MMs03297018

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(NC(CCCCCC)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H21NO3/c1-2-3-4-8-11-13(15(18)19)16-14(17)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,16,17)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7484 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -4.37716	SlogP: 1.5053	Reactive groups: 0

Topological Properties
Globularity: 0.0894224	Sterimol/B1: 2.3553	Sterimol/B2: 3.75449	Sterimol/B3: 4.01714
Sterimol/B4: 8.8445	Sterimol/L: 15.272

Surface and Volume Properties
Accessible surface: 544.952	Positive charged surface: 335.104	Negative charged surface: 209.847	Volume: 271.125
Hydrophobic surface: 408.52	Hydrophilic surface: 136.432

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:

MMs03297017
PUBCHEM-ZINC05524093