MMsINC Database Search


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

MMsINC code: MMs02185073

Type: Neutral
Formula: C₁₉H₂₆O

SMILES:

O=C1CCC2(C3C(C4=CCCC4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h4,12,15,17H,3,5-11H2,1-2H3/t15-,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1032 kcal/mol

Physical Properties
Molecular Weight: 270.416 g/mol	logS: -5.71339	SlogP: 4.8285	Reactive groups: 1

Topological Properties
Globularity: 0.244883	Sterimol/B1: 2.56619	Sterimol/B2: 3.44567	Sterimol/B3: 4.66107
Sterimol/B4: 5.43008	Sterimol/L: 13.019

Surface and Volume Properties
Accessible surface: 464.517	Positive charged surface: 319.065	Negative charged surface: 145.452	Volume: 285.875
Hydrophobic surface: 372.918	Hydrophilic surface: 91.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.