MMsINC Database Search


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

MMsINC code: MMs03514635

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

Oc1cc2CC3(O)C(CCc2cc1C(C)C)C(CCC3)(C)C

InChI:

InChI=1/C20H30O2/c1-13(2)16-10-14-6-7-18-19(3,4)8-5-9-20(18,22)12-15(14)11-17(16)21/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.209 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.12156	SlogP: 4.56164	Reactive groups: 0

Topological Properties
Globularity: 0.126053	Sterimol/B1: 3.13118	Sterimol/B2: 3.80935	Sterimol/B3: 4.63355
Sterimol/B4: 5.2584	Sterimol/L: 14.6083

Surface and Volume Properties
Accessible surface: 532.031	Positive charged surface: 385.864	Negative charged surface: 146.167	Volume: 322.25
Hydrophobic surface: 400.654	Hydrophilic surface: 131.377

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

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.