MMsINC Database Search


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

MMsINC code: MMs01820565

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CCCC)c1ccccc1C(=O)NCCCC(O)=O

InChI:

InChI=1/C15H21NO4/c1-2-3-11-20-13-8-5-4-7-12(13)15(19)16-10-6-9-14(17)18/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3926 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.70512	SlogP: 2.4601	Reactive groups: 0

Topological Properties
Globularity: 0.0144163	Sterimol/B1: 1.99016	Sterimol/B2: 2.37991	Sterimol/B3: 2.38011
Sterimol/B4: 9.20579	Sterimol/L: 18.4597

Surface and Volume Properties
Accessible surface: 569.47	Positive charged surface: 393.764	Negative charged surface: 175.706	Volume: 275.25
Hydrophobic surface: 410.808	Hydrophilic surface: 158.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01820566
IBS-ZINC02272275