MMsINC Database Search


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

MMsINC code: MMs01274267

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C25H25NO4/c1-18(2)20-8-12-22(13-9-20)26-24(27)17-30-25(28)21-10-14-23(15-11-21)29-16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.884 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.08568	SlogP: 5.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0208963	Sterimol/B1: 2.69341	Sterimol/B2: 3.32996	Sterimol/B3: 4.5424
Sterimol/B4: 7.10684	Sterimol/L: 24.2149

Surface and Volume Properties
Accessible surface: 751.644	Positive charged surface: 454.632	Negative charged surface: 297.012	Volume: 403.5
Hydrophobic surface: 621.207	Hydrophilic surface: 130.437

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.