MMsINC Database Search


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

MMsINC code: MMs01480784

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccc(cc1NC(=O)C(OC(=O)c1ccc(O)cc1)c1ccccc1)C

InChI:

InChI=1/C23H21NO5/c1-15-8-13-20(28-2)19(14-15)24-22(26)21(16-6-4-3-5-7-16)29-23(27)17-9-11-18(25)12-10-17/h3-14,21,25H,1-2H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.585 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.69329	SlogP: 4.34152	Reactive groups: 0

Topological Properties
Globularity: 0.148222	Sterimol/B1: 2.40337	Sterimol/B2: 3.33402	Sterimol/B3: 6.56896
Sterimol/B4: 9.8875	Sterimol/L: 17.3169

Surface and Volume Properties
Accessible surface: 686.009	Positive charged surface: 424.087	Negative charged surface: 261.922	Volume: 374.875
Hydrophobic surface: 574.346	Hydrophilic surface: 111.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.