MMsINC Database Search


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

MMsINC code: MMs01246531

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)\C=C\c2ccccc2)cc1)CC

InChI:

InChI=1/C20H19NO5/c1-2-25-20(24)16-9-11-17(12-10-16)21-18(22)14-26-19(23)13-8-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,21,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6669 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.9778	SlogP: 3.0584	Reactive groups: 0

Topological Properties
Globularity: 0.00906279	Sterimol/B1: 2.53183	Sterimol/B2: 3.79095	Sterimol/B3: 4.37499
Sterimol/B4: 4.67083	Sterimol/L: 24.006

Surface and Volume Properties
Accessible surface: 680.257	Positive charged surface: 397.73	Negative charged surface: 282.526	Volume: 338.625
Hydrophobic surface: 526.15	Hydrophilic surface: 154.107

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.