MMsINC Database Search


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

MMsINC code: MMs01791787

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1ccc(cc1O)\C=C\C

InChI:

InChI=1/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7227 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.5004	SlogP: 2.4339	Reactive groups: 0

Topological Properties
Globularity: 0.0172134	Sterimol/B1: 2.35915	Sterimol/B2: 2.40049	Sterimol/B3: 2.81901
Sterimol/B4: 4.94219	Sterimol/L: 12.9478

Surface and Volume Properties
Accessible surface: 387.68	Positive charged surface: 261.788	Negative charged surface: 125.892	Volume: 171.625
Hydrophobic surface: 314.692	Hydrophilic surface: 72.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.