MMsINC Database Search


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

MMsINC code: MMs02837436

Type: Neutral
Formula: C₂₆H₂₇NO₃

SMILES:

O(CCCC)c1ccccc1\C=C\C(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C26H27NO3/c1-2-3-19-29-25-12-8-7-11-22(25)13-18-26(28)27-23-14-16-24(17-15-23)30-20-21-9-5-4-6-10-21/h4-18H,2-3,19-20H2,1H3,(H,27,28)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.16 kcal/mol

Physical Properties
Molecular Weight: 401.506 g/mol	logS: -6.77355	SlogP: 6.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0151633	Sterimol/B1: 2.03236	Sterimol/B2: 3.18609	Sterimol/B3: 3.55053
Sterimol/B4: 11.1758	Sterimol/L: 22.3691

Surface and Volume Properties
Accessible surface: 780.466	Positive charged surface: 473.566	Negative charged surface: 306.9	Volume: 414.25
Hydrophobic surface: 700.947	Hydrophilic surface: 79.519

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.