MMsINC Database Search


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

MMsINC code: MMs01703291

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(OC(C(=O)N(C)C)c1ccccc1)=O

InChI:

InChI=1/C25H25NO5/c1-26(2)24(27)23(19-12-8-5-9-13-19)31-25(28)20-14-15-21(22(16-20)29-3)30-17-18-10-6-4-7-11-18/h4-16,23H,17H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.432 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -5.46975	SlogP: 4.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0634641	Sterimol/B1: 2.2029	Sterimol/B2: 4.34107	Sterimol/B3: 6.35451
Sterimol/B4: 7.68924	Sterimol/L: 19.9305

Surface and Volume Properties
Accessible surface: 745.993	Positive charged surface: 484.11	Negative charged surface: 261.883	Volume: 410.375
Hydrophobic surface: 674.092	Hydrophilic surface: 71.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.