MMsINC Database Search


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

MMsINC code: MMs01078614

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NC(COC)C

InChI:

InChI=1/C15H23NO4/c1-5-19-13-8-7-12(9-14(13)20-6-2)15(17)16-11(3)10-18-4/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3327 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -2.75604	SlogP: 2.2487	Reactive groups: 0

Topological Properties
Globularity: 0.0333742	Sterimol/B1: 2.57347	Sterimol/B2: 3.23026	Sterimol/B3: 3.32516
Sterimol/B4: 9.32651	Sterimol/L: 15.4859

Surface and Volume Properties
Accessible surface: 583.488	Positive charged surface: 443.45	Negative charged surface: 140.038	Volume: 287.125
Hydrophobic surface: 469.893	Hydrophilic surface: 113.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.