MMsINC Database Search


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MMsINC code: MMs03459560

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1ccc(cc1CC)C(C)(C)C

InChI:

InChI=1/C12H18O/c1-5-9-8-10(12(2,3)4)6-7-11(9)13/h6-8,13H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7441 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.7182	SlogP: 3.25207	Reactive groups: 0

Topological Properties
Globularity: 0.134423	Sterimol/B1: 2.39306	Sterimol/B2: 2.96098	Sterimol/B3: 4.2283
Sterimol/B4: 5.91561	Sterimol/L: 11.477

Surface and Volume Properties
Accessible surface: 401.708	Positive charged surface: 266.626	Negative charged surface: 135.082	Volume: 201.25
Hydrophobic surface: 290.089	Hydrophilic surface: 111.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.