MMsINC Database Search


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

MMsINC code: MMs03380238

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O1CC12C1OC3C=C(C)C(O)CC3(C)C2(CC1OC(=O)C)C

InChI:

InChI=1/C17H24O5/c1-9-5-13-15(3,6-11(9)19)16(4)7-12(21-10(2)18)14(22-13)17(16)8-20-17/h5,11-14,19H,6-8H2,1-4H3/t11-,12+,13+,14+,15-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.76 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -2.16668	SlogP: 1.5817	Reactive groups: 1

Topological Properties
Globularity: 0.275727	Sterimol/B1: 2.32421	Sterimol/B2: 3.71312	Sterimol/B3: 4.58731
Sterimol/B4: 8.09248	Sterimol/L: 11.9047

Surface and Volume Properties
Accessible surface: 498.851	Positive charged surface: 318.514	Negative charged surface: 180.338	Volume: 292.125
Hydrophobic surface: 353.347	Hydrophilic surface: 145.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.