MMsINC Database Search


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

MMsINC code: MMs00485160

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3288 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.36412	SlogP: 0.33757	Reactive groups: 0

Topological Properties
Globularity: 0.0785333	Sterimol/B1: 2.88888	Sterimol/B2: 3.0541	Sterimol/B3: 4.11096
Sterimol/B4: 5.70614	Sterimol/L: 14.897

Surface and Volume Properties
Accessible surface: 497.617	Positive charged surface: 326.29	Negative charged surface: 171.327	Volume: 261
Hydrophobic surface: 293.568	Hydrophilic surface: 204.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.