MMsINC Database Search


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MMsINC code: MMs02859730

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.396 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.7182	SlogP: 3.639	Reactive groups: 0

Topological Properties
Globularity: 0.179855	Sterimol/B1: 2.38019	Sterimol/B2: 3.00979	Sterimol/B3: 4.94505
Sterimol/B4: 5.28697	Sterimol/L: 10.8709

Surface and Volume Properties
Accessible surface: 414.865	Positive charged surface: 284.799	Negative charged surface: 130.067	Volume: 204.5
Hydrophobic surface: 293.258	Hydrophilic surface: 121.607

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.