MMsINC Database Search


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

MMsINC code: MMs01578099

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(CC(=O)Nc1cc(ccc1)C)C(O)=O

InChI:

InChI=1/C15H20N2O4/c1-11-3-2-4-12(9-11)16-14(18)10-13(15(19)20)17-5-7-21-8-6-17/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.286 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.12802	SlogP: 1.10902	Reactive groups: 0

Topological Properties
Globularity: 0.114133	Sterimol/B1: 3.37462	Sterimol/B2: 4.10261	Sterimol/B3: 4.29744
Sterimol/B4: 4.9314	Sterimol/L: 15.0703

Surface and Volume Properties
Accessible surface: 524.904	Positive charged surface: 373.719	Negative charged surface: 151.185	Volume: 279.375
Hydrophobic surface: 407.686	Hydrophilic surface: 117.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.