MMsINC Database Search


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MMsINC code: MMs00006836

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

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

InChI:

InChI=1/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2172 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.36711	SlogP: 2.3953	Reactive groups: 0

Topological Properties
Globularity: 0.182185	Sterimol/B1: 2.0171	Sterimol/B2: 3.42911	Sterimol/B3: 3.79106
Sterimol/B4: 5.88174	Sterimol/L: 9.9871

Surface and Volume Properties
Accessible surface: 362.72	Positive charged surface: 230.744	Negative charged surface: 131.976	Volume: 175.75
Hydrophobic surface: 226.937	Hydrophilic surface: 135.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.