MMsINC Database Search


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

MMsINC code: MMs00287157

Type: Ionized
Formula: C₁₅H₂₀NO₄-

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)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.004 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.69983	SlogP: 0.8351	Reactive groups: 0

Topological Properties
Globularity: 0.0353983	Sterimol/B1: 2.77772	Sterimol/B2: 3.55657	Sterimol/B3: 4.72094
Sterimol/B4: 4.78232	Sterimol/L: 18.7705

Surface and Volume Properties
Accessible surface: 558.791	Positive charged surface: 375.562	Negative charged surface: 183.229	Volume: 275.75
Hydrophobic surface: 422.123	Hydrophilic surface: 136.668

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:

MMs00287156
ASINEX-ZINC03155514