MMsINC Database Search


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MMsINC code: MMs02372246

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

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

InChI:

InChI=1/C11H16O2/c1-11(2,3)7-8-6-9(12)4-5-10(8)13/h4-6,12-13H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5551 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.88233	SlogP: 2.68637	Reactive groups: 0

Topological Properties
Globularity: 0.166295	Sterimol/B1: 2.33466	Sterimol/B2: 2.62447	Sterimol/B3: 4.08573
Sterimol/B4: 5.76612	Sterimol/L: 11.0726

Surface and Volume Properties
Accessible surface: 385.155	Positive charged surface: 252.54	Negative charged surface: 132.616	Volume: 189.5
Hydrophobic surface: 247.361	Hydrophilic surface: 137.794

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.