MMsINC Database Search


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MMsINC code: MMs00012306

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

Oc1ccccc1C(C)(C)C

InChI:

InChI=1/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3035 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.72906	SlogP: 2.6897	Reactive groups: 0

Topological Properties
Globularity: 0.202391	Sterimol/B1: 2.20804	Sterimol/B2: 3.501	Sterimol/B3: 3.73667
Sterimol/B4: 5.57483	Sterimol/L: 9.93557

Surface and Volume Properties
Accessible surface: 348.812	Positive charged surface: 215.923	Negative charged surface: 132.889	Volume: 166.625
Hydrophobic surface: 264.98	Hydrophilic surface: 83.832

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.