MMsINC Database Search


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

MMsINC code: MMs00813401

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(OCC=C)=O

InChI:

InChI=1/C21H21NO4/c1-4-13-26-21(24)19(14-16-7-11-18(25-3)12-8-16)22-20(23)17-9-5-15(2)6-10-17/h4-12,14H,1,13H2,2-3H3,(H,22,23)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.652 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.29898	SlogP: 3.50372	Reactive groups: 0

Topological Properties
Globularity: 0.0649429	Sterimol/B1: 2.00797	Sterimol/B2: 3.04689	Sterimol/B3: 4.0348
Sterimol/B4: 11.6512	Sterimol/L: 17.0449

Surface and Volume Properties
Accessible surface: 645.51	Positive charged surface: 392.014	Negative charged surface: 253.496	Volume: 348.625
Hydrophobic surface: 519.724	Hydrophilic surface: 125.786

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.