MMsINC Database Search


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

MMsINC code: MMs02392533

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC1CC2(C(C1)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C

InChI:

InChI=1/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.371 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.24363	SlogP: 3.671	Reactive groups: 0

Topological Properties
Globularity: 0.256197	Sterimol/B1: 3.00449	Sterimol/B2: 4.07913	Sterimol/B3: 4.38731
Sterimol/B4: 5.66052	Sterimol/L: 12.938

Surface and Volume Properties
Accessible surface: 483.354	Positive charged surface: 375.882	Negative charged surface: 107.472	Volume: 300.375
Hydrophobic surface: 358.718	Hydrophilic surface: 124.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.