MMsINC Database Search


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

MMsINC code: MMs00695951

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(OCCCC)=O)cc1)CCC

InChI:

InChI=1/C15H21NO4/c1-3-5-11-20-15(18)16-13-8-6-12(7-9-13)14(17)19-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7201 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.6187	SlogP: 3.602	Reactive groups: 0

Topological Properties
Globularity: 0.0116704	Sterimol/B1: 2.67203	Sterimol/B2: 2.89292	Sterimol/B3: 3.20083
Sterimol/B4: 6.07817	Sterimol/L: 20.4121

Surface and Volume Properties
Accessible surface: 591.62	Positive charged surface: 413.345	Negative charged surface: 178.275	Volume: 280.875
Hydrophobic surface: 445.304	Hydrophilic surface: 146.316

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

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.