MMsINC Database Search


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MMsINC code: MMs03502870

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(C)c1cc(ccc1)C(C)(C)C

InChI:

InChI=1/C12H18O/c1-9(13)10-6-5-7-11(8-10)12(2,3)4/h5-9,13H,1-4H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6852 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.50269	SlogP: 3.1329	Reactive groups: 0

Topological Properties
Globularity: 0.141888	Sterimol/B1: 2.65394	Sterimol/B2: 2.6712	Sterimol/B3: 4.54533
Sterimol/B4: 5.8205	Sterimol/L: 11.614

Surface and Volume Properties
Accessible surface: 406.721	Positive charged surface: 271.25	Negative charged surface: 135.471	Volume: 202.875
Hydrophobic surface: 289.138	Hydrophilic surface: 117.583

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.