MMsINC Database Search


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

MMsINC code: MMs01795502

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OCc3ccccc3C)c2)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C23H24O5/c1-4-26-22(24)12-11-20-16(3)19-10-9-18(13-21(19)28-23(20)25)27-14-17-8-6-5-7-15(17)2/h5-10,13H,4,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5617 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -5.90241	SlogP: 4.87622	Reactive groups: 1

Topological Properties
Globularity: 0.0285691	Sterimol/B1: 2.15369	Sterimol/B2: 4.05591	Sterimol/B3: 4.74696
Sterimol/B4: 5.41272	Sterimol/L: 22.8666

Surface and Volume Properties
Accessible surface: 678.237	Positive charged surface: 413.9	Negative charged surface: 264.336	Volume: 370.625
Hydrophobic surface: 557.104	Hydrophilic surface: 121.133

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.