MMsINC Database Search


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MMsINC code: MMs00009682

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

O(CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5648 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -3.64035	SlogP: 3.2385	Reactive groups: 0

Topological Properties
Globularity: 0.012792	Sterimol/B1: 2.37475	Sterimol/B2: 2.37615	Sterimol/B3: 3.6246
Sterimol/B4: 4.63849	Sterimol/L: 13.4093

Surface and Volume Properties
Accessible surface: 391.026	Positive charged surface: 230.837	Negative charged surface: 148.871	Volume: 182.375
Hydrophobic surface: 360.53	Hydrophilic surface: 30.496

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

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Ions/Tautomers related molecules: no related molecules available.