MMsINC Database Search


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

MMsINC code: MMs02755891

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(OCC)=O)c2CCC(OCC)=O)cc1

InChI:

InChI=1/C23H25NO5/c1-3-27-21(25)13-11-18-19-14-17(29-15-16-8-6-5-7-9-16)10-12-20(19)24-22(18)23(26)28-4-2/h5-10,12,14,24H,3-4,11,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0185 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.00725	SlogP: 4.68567	Reactive groups: 1

Topological Properties
Globularity: 0.0419052	Sterimol/B1: 2.43198	Sterimol/B2: 2.6953	Sterimol/B3: 4.56906
Sterimol/B4: 12.5866	Sterimol/L: 19.6483

Surface and Volume Properties
Accessible surface: 738.883	Positive charged surface: 479.127	Negative charged surface: 255.187	Volume: 386
Hydrophobic surface: 592.454	Hydrophilic surface: 146.429

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.