MMsINC Database Search


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

MMsINC code: MMs02691468

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(CC)C)CC

InChI:

InChI=1/C14H19NO3/c1-4-10(3)13(16)15-12-9-7-6-8-11(12)14(17)18-5-2/h6-10H,4-5H2,1-3H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7638 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.22203	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0493418	Sterimol/B1: 2.59732	Sterimol/B2: 3.33465	Sterimol/B3: 4.00762
Sterimol/B4: 7.48749	Sterimol/L: 15.0533

Surface and Volume Properties
Accessible surface: 512.26	Positive charged surface: 345.548	Negative charged surface: 166.712	Volume: 253.75
Hydrophobic surface: 396.214	Hydrophilic surface: 116.046

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.