MMsINC Database Search


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

MMsINC code: MMs00481625

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C2C(CC3C(C(=C2)C)C(OC(=O)C)CC3(O)C)C(=C)C1=O

InChI:

InChI=1/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.607 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -2.3203	SlogP: 1.753	Reactive groups: 0

Topological Properties
Globularity: 0.233977	Sterimol/B1: 2.5087	Sterimol/B2: 3.52166	Sterimol/B3: 5.0247
Sterimol/B4: 7.92474	Sterimol/L: 12.1656

Surface and Volume Properties
Accessible surface: 485.706	Positive charged surface: 299.767	Negative charged surface: 185.939	Volume: 289.75
Hydrophobic surface: 308.214	Hydrophilic surface: 177.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.