MMsINC Database Search


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

MMsINC code: MMs02384796

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

Oc1ccccc1C(OCCC1C2CC(CC1)C2(C)C)=O

InChI:

InChI=1/C18H24O3/c1-18(2)13-8-7-12(15(18)11-13)9-10-21-17(20)14-5-3-4-6-16(14)19/h3-6,12-13,15,19H,7-11H2,1-2H3/t12-,13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9123 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -5.85132	SlogP: 4.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0553758	Sterimol/B1: 2.2723	Sterimol/B2: 3.31049	Sterimol/B3: 4.74115
Sterimol/B4: 5.3104	Sterimol/L: 16.1367

Surface and Volume Properties
Accessible surface: 550.919	Positive charged surface: 319.031	Negative charged surface: 157.534	Volume: 297.875
Hydrophobic surface: 441.674	Hydrophilic surface: 109.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.