MMsINC Database Search


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

MMsINC code: MMs00929873

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O1c2cc(OC(C(OC)=O)C)c(cc2C2=C(CCC2)C1=O)CCCCCC

InChI:

InChI=1/C22H28O5/c1-4-5-6-7-9-15-12-18-16-10-8-11-17(16)22(24)27-20(18)13-19(15)26-14(2)21(23)25-3/h12-14H,4-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8018 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -7.05386	SlogP: 4.60617	Reactive groups: 0

Topological Properties
Globularity: 0.0631453	Sterimol/B1: 2.15652	Sterimol/B2: 2.32772	Sterimol/B3: 4.60889
Sterimol/B4: 11.3347	Sterimol/L: 16.7695

Surface and Volume Properties
Accessible surface: 680.667	Positive charged surface: 502.522	Negative charged surface: 178.144	Volume: 370
Hydrophobic surface: 548.552	Hydrophilic surface: 132.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.