MMsINC Database Search


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

MMsINC code: MMs00037041

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

o1cccc1C(=O)N1CC(CC)C(CC1)CC(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-2-10-9-15(6-5-11(10)8-13(16)17)14(18)12-4-3-7-19-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,16,17)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0226 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.6605	SlogP: 0.9079	Reactive groups: 0

Topological Properties
Globularity: 0.180999	Sterimol/B1: 2.05589	Sterimol/B2: 2.51933	Sterimol/B3: 4.92054
Sterimol/B4: 7.58197	Sterimol/L: 13.8561

Surface and Volume Properties
Accessible surface: 473.34	Positive charged surface: 280.332	Negative charged surface: 193.008	Volume: 256.25
Hydrophobic surface: 332.234	Hydrophilic surface: 141.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00037040
ANALYTICONDISCOVERY-ZINC05414800