MMsINC Database Search


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

MMsINC code: MMs00008331

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

O=C(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6654 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.57503	SlogP: 3.0424	Reactive groups: 0

Topological Properties
Globularity: 0.00878638	Sterimol/B1: 2.37482	Sterimol/B2: 2.37529	Sterimol/B3: 4.0955
Sterimol/B4: 4.10872	Sterimol/L: 12.3745

Surface and Volume Properties
Accessible surface: 369.856	Positive charged surface: 186.689	Negative charged surface: 172.095	Volume: 176.875
Hydrophobic surface: 329.671	Hydrophilic surface: 40.185

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.