MMsINC Database Search


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

MMsINC code: MMs03651950

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)C(NC(=O)CCC)C(O)c1ccccc1)CC

InChI:

InChI=1/C15H21NO4/c1-3-8-12(17)16-13(15(19)20-4-2)14(18)11-9-6-5-7-10-11/h5-7,9-10,13-14,18H,3-4,8H2,1-2H3,(H,16,17)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.51 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.7882	SlogP: 1.6635	Reactive groups: 0

Topological Properties
Globularity: 0.0726382	Sterimol/B1: 2.82043	Sterimol/B2: 4.41417	Sterimol/B3: 5.03676
Sterimol/B4: 5.09362	Sterimol/L: 15.663

Surface and Volume Properties
Accessible surface: 516.811	Positive charged surface: 339.99	Negative charged surface: 176.822	Volume: 277.625
Hydrophobic surface: 379.674	Hydrophilic surface: 137.137

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.