MMsINC Database Search


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

MMsINC code: MMs03374855

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

Oc1cc2c(cc1C(C)C)CCC1C(CCCC12CO)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.155 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.81103	SlogP: 4.51817	Reactive groups: 0

Topological Properties
Globularity: 0.139264	Sterimol/B1: 3.06806	Sterimol/B2: 3.77479	Sterimol/B3: 4.86701
Sterimol/B4: 4.88039	Sterimol/L: 14.2972

Surface and Volume Properties
Accessible surface: 533.525	Positive charged surface: 393.984	Negative charged surface: 139.541	Volume: 323.125
Hydrophobic surface: 378.136	Hydrophilic surface: 155.389

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.