MMsINC Database Search


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

MMsINC code: MMs02248300

Type: Neutral
Formula: C₂₈H₂₆O₂

SMILES:

OC(C(O)(Cc1ccccc1)c1ccccc1)(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C28H26O2/c29-27(25-17-9-3-10-18-25,21-23-13-5-1-6-14-23)28(30,26-19-11-4-12-20-26)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2/t27-,28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=348.274 kcal/mol

Physical Properties
Molecular Weight: 394.514 g/mol	logS: -6.38	SlogP: 5.87034	Reactive groups: 0

Topological Properties
Globularity: 0.15585	Sterimol/B1: 2.3715	Sterimol/B2: 3.74653	Sterimol/B3: 5.28621
Sterimol/B4: 6.66726	Sterimol/L: 16.1831

Surface and Volume Properties
Accessible surface: 592.224	Positive charged surface: 336.992	Negative charged surface: 255.232	Volume: 393.75
Hydrophobic surface: 545.851	Hydrophilic surface: 46.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.