MMsINC Database Search


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

MMsINC code: MMs02508738

Type: Neutral
Formula: C₂₅H₂₈O₄

SMILES:

Oc1cc(O)c(cc1C(=O)\C=C/c1cc(\C=C/C(C)C)c(O)cc1)\C=C/C(C)C

InChI:

InChI=1/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-17,26,28-29H,1-4H3/b9-5-,10-6-,12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.381 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -7.16582	SlogP: 6.0379	Reactive groups: 1

Topological Properties
Globularity: 0.0695308	Sterimol/B1: 2.09432	Sterimol/B2: 3.35556	Sterimol/B3: 5.71887
Sterimol/B4: 7.36607	Sterimol/L: 17.1224

Surface and Volume Properties
Accessible surface: 688.6	Positive charged surface: 452.943	Negative charged surface: 235.657	Volume: 400.125
Hydrophobic surface: 459.612	Hydrophilic surface: 228.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.