MMsINC Database Search


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

MMsINC code: MMs02699285

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)CO)C

InChI:

InChI=1/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-16,20-21H,3-11H2,1H3/t13-,14-,15+,16+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.356 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -2.04082	SlogP: 2.8516	Reactive groups: 0

Topological Properties
Globularity: 0.269724	Sterimol/B1: 2.70339	Sterimol/B2: 4.12948	Sterimol/B3: 4.71802
Sterimol/B4: 5.46448	Sterimol/L: 12.6573

Surface and Volume Properties
Accessible surface: 477.658	Positive charged surface: 357.88	Negative charged surface: 119.778	Volume: 304.5
Hydrophobic surface: 348.099	Hydrophilic surface: 129.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.