MMsINC Database Search


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MMsINC code: MMs00021158

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

OC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H12O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8337 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -3.36099	SlogP: 2.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0528329	Sterimol/B1: 2.0598	Sterimol/B2: 3.45333	Sterimol/B3: 3.90607
Sterimol/B4: 4.88268	Sterimol/L: 12.0807

Surface and Volume Properties
Accessible surface: 376.734	Positive charged surface: 210.52	Negative charged surface: 155.483	Volume: 182.75
Hydrophobic surface: 312.385	Hydrophilic surface: 64.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.