MMsINC Database Search


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

MMsINC code: MMs02257084

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O=C(\C=C\C)c1ccccc1

InChI:

InChI=1/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9308 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.51642	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.00892335	Sterimol/B1: 2.37517	Sterimol/B2: 2.37532	Sterimol/B3: 3.60746
Sterimol/B4: 4.31456	Sterimol/L: 12.4203

Surface and Volume Properties
Accessible surface: 361.389	Positive charged surface: 192.081	Negative charged surface: 169.309	Volume: 161.125
Hydrophobic surface: 309.224	Hydrophilic surface: 52.165

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.