MMsINC Database Search


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

MMsINC code: MMs01553856

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N1CCCCC1C)=O

InChI:

InChI=1/C23H25NO5/c1-16-5-3-4-14-24(16)22(26)15-28-23(27)20-8-6-18(7-9-20)19-10-12-21(13-11-19)29-17(2)25/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.763 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.69445	SlogP: 3.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0149122	Sterimol/B1: 2.36663	Sterimol/B2: 2.39693	Sterimol/B3: 3.99105
Sterimol/B4: 7.4126	Sterimol/L: 22.9983

Surface and Volume Properties
Accessible surface: 702.975	Positive charged surface: 430.931	Negative charged surface: 259.86	Volume: 384.375
Hydrophobic surface: 583.763	Hydrophilic surface: 119.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.