MMsINC Database Search


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MMsINC code: MMs03398118

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1ccc(cc1C(CC)(C)C)C

InChI:

InChI=1/C12H18O/c1-5-12(3,4)10-8-9(2)6-7-11(10)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)=61.8071 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.7182	SlogP: 3.38822	Reactive groups: 0

Topological Properties
Globularity: 0.138502	Sterimol/B1: 2.54076	Sterimol/B2: 3.5514	Sterimol/B3: 4.68957
Sterimol/B4: 4.77997	Sterimol/L: 11.5189

Surface and Volume Properties
Accessible surface: 398.006	Positive charged surface: 255.74	Negative charged surface: 142.265	Volume: 201.75
Hydrophobic surface: 314.281	Hydrophilic surface: 83.725

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.