MMsINC Database Search


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

MMsINC code: MMs00728772

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C(=O)NC(C(C)C)C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C15H21NO4/c1-10(2)13(15(18)19-4)16-14(17)11(3)20-12-8-6-5-7-9-12/h5-11,13H,1-4H3,(H,16,17)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3737 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.07396	SlogP: 1.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0665225	Sterimol/B1: 3.06222	Sterimol/B2: 3.19498	Sterimol/B3: 3.96832
Sterimol/B4: 6.14039	Sterimol/L: 16.5416

Surface and Volume Properties
Accessible surface: 532.655	Positive charged surface: 352.266	Negative charged surface: 180.389	Volume: 278.375
Hydrophobic surface: 411.048	Hydrophilic surface: 121.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.