MMsINC Database Search


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

MMsINC code: MMs00722808

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O1C(C)(C)C(CC1=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H19NO3/c1-15(2)12(10-13(17)19-15)14(18)16-9-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.56 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.44231	SlogP: 1.68697	Reactive groups: 0

Topological Properties
Globularity: 0.0821726	Sterimol/B1: 2.23999	Sterimol/B2: 2.43489	Sterimol/B3: 5.21902
Sterimol/B4: 5.46631	Sterimol/L: 15.1249

Surface and Volume Properties
Accessible surface: 503.083	Positive charged surface: 304.289	Negative charged surface: 198.794	Volume: 260.375
Hydrophobic surface: 375.426	Hydrophilic surface: 127.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.