MMsINC Database Search


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

MMsINC code: MMs01469070

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C)cc1)CCCC

InChI:

InChI=1/C21H23NO5/c1-3-4-13-26-20(24)16-9-11-17(12-10-16)22-19(23)14-27-21(25)18-8-6-5-7-15(18)2/h5-12H,3-4,13-14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9824 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.66289	SlogP: 3.74742	Reactive groups: 0

Topological Properties
Globularity: 0.0120746	Sterimol/B1: 2.53011	Sterimol/B2: 3.80344	Sterimol/B3: 4.03856
Sterimol/B4: 5.40792	Sterimol/L: 24.1068

Surface and Volume Properties
Accessible surface: 701.875	Positive charged surface: 449.799	Negative charged surface: 252.076	Volume: 363.125
Hydrophobic surface: 569.437	Hydrophilic surface: 132.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.