MMsINC Database Search


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MMsINC code: MMs00447887

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

OC(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7406 kcal/mol

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

Topological Properties
Globularity: 0.0790386	Sterimol/B1: 2.12608	Sterimol/B2: 3.63549	Sterimol/B3: 3.74594
Sterimol/B4: 6.12692	Sterimol/L: 10.6854

Surface and Volume Properties
Accessible surface: 378.952	Positive charged surface: 213.616	Negative charged surface: 154.245	Volume: 182.375
Hydrophobic surface: 313.819	Hydrophilic surface: 65.133

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.