MMsINC Database Search


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MMsINC code: MMs00022440

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

OC(C)(C1CC1)c1ccccc1

InChI:

InChI=1/C11H14O/c1-11(12,10-7-8-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5388 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.11182	SlogP: 2.6156	Reactive groups: 0

Topological Properties
Globularity: 0.160155	Sterimol/B1: 2.09615	Sterimol/B2: 2.69748	Sterimol/B3: 4.46001
Sterimol/B4: 5.05395	Sterimol/L: 10.9883

Surface and Volume Properties
Accessible surface: 365.187	Positive charged surface: 222.935	Negative charged surface: 142.252	Volume: 180
Hydrophobic surface: 280.334	Hydrophilic surface: 84.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.