MMsINC Database Search


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

MMsINC code: MMs01820252

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(CC)c1ccccc1C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-2-20-13-9-6-5-8-12(13)15(19)16-11-7-3-4-10-14(17)18/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1563 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.65212	SlogP: 1.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0222744	Sterimol/B1: 1.969	Sterimol/B2: 3.04778	Sterimol/B3: 3.08367
Sterimol/B4: 8.7407	Sterimol/L: 17.6284

Surface and Volume Properties
Accessible surface: 574.339	Positive charged surface: 376.471	Negative charged surface: 197.868	Volume: 278.75
Hydrophobic surface: 407.163	Hydrophilic surface: 167.176

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:

MMs01820251
IBS-ZINC02271374