MMsINC Database Search


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

MMsINC code: MMs00049909

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

O=C/1CCCC\C\1=C/c1ccccc1

InChI:

InChI=1/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4992 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -2.83487	SlogP: 3.2131	Reactive groups: 1

Topological Properties
Globularity: 0.0757034	Sterimol/B1: 2.81628	Sterimol/B2: 3.09481	Sterimol/B3: 3.35352
Sterimol/B4: 4.92627	Sterimol/L: 12.1052

Surface and Volume Properties
Accessible surface: 393.267	Positive charged surface: 242.711	Negative charged surface: 150.556	Volume: 197
Hydrophobic surface: 355.575	Hydrophilic surface: 37.692

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: no related molecules available.