MMsINC Database Search


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

MMsINC code: MMs00071522

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

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

InChI:

InChI=1/C18H22O5/c1-5-7-15-11(3)14-9-8-13(10-16(14)23-18(15)20)22-12(4)17(19)21-6-2/h8-10,12H,5-7H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.252 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -5.26176	SlogP: 3.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0320061	Sterimol/B1: 3.21156	Sterimol/B2: 3.2836	Sterimol/B3: 3.63577
Sterimol/B4: 5.99205	Sterimol/L: 19.5009

Surface and Volume Properties
Accessible surface: 594.581	Positive charged surface: 381.607	Negative charged surface: 212.974	Volume: 309.375
Hydrophobic surface: 431.2	Hydrophilic surface: 163.381

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.