MMsINC Database Search


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

MMsINC code: MMs01358896

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)COC(=O)Cc1ccc(cc1)-c1ccccc1)CC

InChI:

InChI=1/C25H25NO5/c1-4-30-25(29)23-16(2)24(26-17(23)3)21(27)15-31-22(28)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,26H,4,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.964 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.13265	SlogP: 4.44381	Reactive groups: 1

Topological Properties
Globularity: 0.0330893	Sterimol/B1: 2.12738	Sterimol/B2: 4.33838	Sterimol/B3: 5.08552
Sterimol/B4: 5.15546	Sterimol/L: 24.911

Surface and Volume Properties
Accessible surface: 759.333	Positive charged surface: 447.299	Negative charged surface: 302.192	Volume: 410
Hydrophobic surface: 610.982	Hydrophilic surface: 148.351

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.