MMsINC Database Search


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MMsINC code: MMs00451996

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(C(C)(C)C)c1ccccc1

InChI:

InChI=1/C11H16O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1743 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.08842	SlogP: 2.8616	Reactive groups: 0

Topological Properties
Globularity: 0.190697	Sterimol/B1: 2.39017	Sterimol/B2: 2.46872	Sterimol/B3: 4.62187
Sterimol/B4: 4.88788	Sterimol/L: 11.1051

Surface and Volume Properties
Accessible surface: 368.25	Positive charged surface: 223.459	Negative charged surface: 144.791	Volume: 184.875
Hydrophobic surface: 284.056	Hydrophilic surface: 84.194

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.