MMsINC Database Search


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

MMsINC code: MMs00287158

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(CC(=O)NC)C(O)=O

InChI:

InChI=1/C15H21NO4/c1-3-4-9-20-12-7-5-11(6-8-12)13(15(18)19)10-14(17)16-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1087 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.43938	SlogP: 2.1698	Reactive groups: 0

Topological Properties
Globularity: 0.0503088	Sterimol/B1: 3.0502	Sterimol/B2: 3.3768	Sterimol/B3: 4.15801
Sterimol/B4: 4.88355	Sterimol/L: 18.4085

Surface and Volume Properties
Accessible surface: 553.559	Positive charged surface: 410.774	Negative charged surface: 142.785	Volume: 277.25
Hydrophobic surface: 405.746	Hydrophilic surface: 147.813

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

Ions/Tautomers related molecules

MMs00287159
ASINEX-ZINC03155515