MMsINC Database Search


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

MMsINC code: MMs03267101

Type: Neutral
Formula: C₂₁H₃₀O

SMILES:

Oc1cc(ccc1)CCCCCCC\C=C\C\C=C\CC=C

InChI:

InChI=1/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7254 kcal/mol

Physical Properties
Molecular Weight: 298.47 g/mol	logS: -7.92219	SlogP: 6.35387	Reactive groups: 0

Topological Properties
Globularity: 0.0276387	Sterimol/B1: 2.67459	Sterimol/B2: 2.77029	Sterimol/B3: 3.91958
Sterimol/B4: 7.27272	Sterimol/L: 22.4965

Surface and Volume Properties
Accessible surface: 702.316	Positive charged surface: 496.94	Negative charged surface: 205.376	Volume: 348.125
Hydrophobic surface: 560.653	Hydrophilic surface: 141.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.