MMsINC Database Search


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

MMsINC code: MMs02408992

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC1CCC2(C3C(CCC12C)C1(C(CC3)C(=O)CC1)C)C

InChI:

InChI=1/C19H30O2/c1-17-9-7-15(20)14(17)5-4-13-12(17)6-10-19(3)16(21)8-11-18(13,19)2/h12-14,16,21H,4-11H2,1-3H3/t12-,13+,14-,16-,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.053 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.23316	SlogP: 3.9591	Reactive groups: 0

Topological Properties
Globularity: 0.211531	Sterimol/B1: 2.3855	Sterimol/B2: 3.80785	Sterimol/B3: 4.85962
Sterimol/B4: 5.78591	Sterimol/L: 12.9484

Surface and Volume Properties
Accessible surface: 473.895	Positive charged surface: 336.169	Negative charged surface: 137.726	Volume: 300.75
Hydrophobic surface: 351.495	Hydrophilic surface: 122.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.