MMsINC Database Search


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

MMsINC code: MMs02240845

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

O=C1c2c(C=C1C)cc(cc2C)C

InChI:

InChI=1/C12H12O/c1-7-4-8(2)11-10(5-7)6-9(3)12(11)13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2096 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -3.2828	SlogP: 2.90304	Reactive groups: 1

Topological Properties
Globularity: 0.027152	Sterimol/B1: 2.5121	Sterimol/B2: 2.51573	Sterimol/B3: 2.68747
Sterimol/B4: 6.12219	Sterimol/L: 11.6879

Surface and Volume Properties
Accessible surface: 387.388	Positive charged surface: 232.99	Negative charged surface: 154.398	Volume: 185.25
Hydrophobic surface: 351.98	Hydrophilic surface: 35.408

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.