MMsINC Database Search


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

MMsINC code: MMs02398070

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O(C(=O)Cc1ccccc1)CCCCCCCCCC=C

InChI:

InChI=1/C19H28O2/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-18-14-11-10-12-15-18/h2,10-12,14-15H,1,3-9,13,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7792 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -6.12622	SlogP: 5.07907	Reactive groups: 1

Topological Properties
Globularity: 0.0220189	Sterimol/B1: 3.17986	Sterimol/B2: 3.22766	Sterimol/B3: 3.89617
Sterimol/B4: 4.0307	Sterimol/L: 24.0604

Surface and Volume Properties
Accessible surface: 666.757	Positive charged surface: 474.4	Negative charged surface: 192.357	Volume: 328.375
Hydrophobic surface: 578.903	Hydrophilic surface: 87.854

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.