MMsINC Database Search


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

MMsINC code: MMs02449812

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

O(C\C=C(\CCC=C(C)C)/C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H30O/c1-16(2)8-7-9-17(3)14-15-21-19-12-10-18(11-13-19)20(4,5)6/h8,10-14H,7,9,15H2,1-6H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1786 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -6.46573	SlogP: 6.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0688288	Sterimol/B1: 2.34238	Sterimol/B2: 4.10418	Sterimol/B3: 4.90663
Sterimol/B4: 7.07595	Sterimol/L: 16.2209

Surface and Volume Properties
Accessible surface: 615.094	Positive charged surface: 406.756	Negative charged surface: 208.338	Volume: 333.875
Hydrophobic surface: 528.127	Hydrophilic surface: 86.967

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.