MMsINC Database Search


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

MMsINC code: MMs01794983

Type: Neutral
Formula: C₂₅H₂₈O₅

SMILES:

O1c2c(ccc(OC(=O)c3cc(OC)ccc3)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C25H28O5/c1-5-6-7-8-12-21-16(2)20-13-14-22(17(3)23(20)30-25(21)27)29-24(26)18-10-9-11-19(15-18)28-4/h9-11,13-15H,5-8,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.193 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -8.01936	SlogP: 5.88572	Reactive groups: 0

Topological Properties
Globularity: 0.0330248	Sterimol/B1: 3.17382	Sterimol/B2: 3.71388	Sterimol/B3: 5.00224
Sterimol/B4: 5.10207	Sterimol/L: 24.7599

Surface and Volume Properties
Accessible surface: 738.482	Positive charged surface: 493.166	Negative charged surface: 245.316	Volume: 408.125
Hydrophobic surface: 634.581	Hydrophilic surface: 103.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.