MMsINC Database Search


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

MMsINC code: MMs00014404

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C=O

InChI:

InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3954 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.68348	SlogP: 2.32127	Reactive groups: 1

Topological Properties
Globularity: 0.132595	Sterimol/B1: 2.26815	Sterimol/B2: 3.62925	Sterimol/B3: 4.81756
Sterimol/B4: 6.83179	Sterimol/L: 12.4945

Surface and Volume Properties
Accessible surface: 502.539	Positive charged surface: 315.753	Negative charged surface: 186.786	Volume: 255.5
Hydrophobic surface: 369.163	Hydrophilic surface: 133.376

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.