MMsINC Database Search


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

MMsINC code: MMs02409107

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

Oc1cc2c(cc1C(C)C)CCC1C(CCCC12C)(CO)C

InChI:

InChI=1/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.728 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.49758	SlogP: 4.51817	Reactive groups: 0

Topological Properties
Globularity: 0.115175	Sterimol/B1: 2.78948	Sterimol/B2: 3.50617	Sterimol/B3: 4.89424
Sterimol/B4: 5.01897	Sterimol/L: 14.8937

Surface and Volume Properties
Accessible surface: 530.91	Positive charged surface: 386.615	Negative charged surface: 144.295	Volume: 319.5
Hydrophobic surface: 378.144	Hydrophilic surface: 152.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.