MMsINC Database Search


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

MMsINC code: MMs03133336

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O\C=1\CCCCCCCCCC/C=1/C(=O)c1ccccc1

InChI:

InChI=1/C19H26O2/c20-18-15-11-6-4-2-1-3-5-10-14-17(18)19(21)16-12-8-7-9-13-16/h7-9,12-13,20H,1-6,10-11,14-15H2/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6351 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -5.60027	SlogP: 5.596	Reactive groups: 1

Topological Properties
Globularity: 0.172902	Sterimol/B1: 3.68063	Sterimol/B2: 4.48491	Sterimol/B3: 4.88626
Sterimol/B4: 5.28402	Sterimol/L: 14.6382

Surface and Volume Properties
Accessible surface: 505.064	Positive charged surface: 348.832	Negative charged surface: 156.232	Volume: 307.25
Hydrophobic surface: 466.757	Hydrophilic surface: 38.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03133337
PUBCHEM-ZINC04552346