MMsINC Database Search


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

MMsINC code: MMs01779425

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C/C(=C/c1ccccc1)/CCCCC

InChI:

InChI=1/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2691 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -3.97464	SlogP: 3.8492	Reactive groups: 1

Topological Properties
Globularity: 0.040255	Sterimol/B1: 2.95345	Sterimol/B2: 3.42477	Sterimol/B3: 3.56986
Sterimol/B4: 4.77163	Sterimol/L: 15.7916

Surface and Volume Properties
Accessible surface: 465.607	Positive charged surface: 299.62	Negative charged surface: 165.987	Volume: 228.25
Hydrophobic surface: 394.909	Hydrophilic surface: 70.698

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01779426
IBS-ZINC01874357