MMsINC Database Search


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

MMsINC code: MMs01557706

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)NCc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C25H23NO5/c1-30-24(28)20-13-11-19(12-14-20)16-26-23(27)17-31-25(29)22-10-6-5-9-21(22)15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.446 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.20519	SlogP: 3.80357	Reactive groups: 0

Topological Properties
Globularity: 0.0284229	Sterimol/B1: 2.4568	Sterimol/B2: 2.84159	Sterimol/B3: 4.68673
Sterimol/B4: 8.01697	Sterimol/L: 23.8556

Surface and Volume Properties
Accessible surface: 748.183	Positive charged surface: 476.177	Negative charged surface: 272.006	Volume: 405.625
Hydrophobic surface: 624.291	Hydrophilic surface: 123.892

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.