MMsINC Database Search


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

MMsINC code: MMs02340604

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(=O)C(NC(=O)C)C(O)c1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C16H23NO4/c1-5-21-16(20)14(17-11(4)18)15(19)13-8-6-12(7-9-13)10(2)3/h6-10,14-15,19H,5H2,1-4H3,(H,17,18)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5853 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.57557	SlogP: 2.0067	Reactive groups: 0

Topological Properties
Globularity: 0.0638098	Sterimol/B1: 2.14693	Sterimol/B2: 3.28513	Sterimol/B3: 3.55622
Sterimol/B4: 8.39697	Sterimol/L: 16.3918

Surface and Volume Properties
Accessible surface: 560.535	Positive charged surface: 376.243	Negative charged surface: 184.291	Volume: 297
Hydrophobic surface: 401.443	Hydrophilic surface: 159.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.