MMsINC Database Search


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

MMsINC code: MMs03569637

Type: Neutral
Formula: C₉H₁₀O

SMILES:

OCc1ccccc1C=C

InChI:

InChI=1/C9H10O/c1-2-8-5-3-4-6-9(8)7-10/h2-6,10H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2297 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.25259	SlogP: 2.0883	Reactive groups: 0

Topological Properties
Globularity: 0.0203299	Sterimol/B1: 2.37217	Sterimol/B2: 2.37803	Sterimol/B3: 2.45835
Sterimol/B4: 6.07251	Sterimol/L: 9.56593

Surface and Volume Properties
Accessible surface: 332.462	Positive charged surface: 189.954	Negative charged surface: 142.508	Volume: 146.5
Hydrophobic surface: 239.023	Hydrophilic surface: 93.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.