MMsINC Database Search


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MMsINC code: MMs03000225

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OCC(CC)(C)c1ccccc1

InChI:

InChI=1/C11H16O/c1-3-11(2,9-12)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0844 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.13613	SlogP: 2.3466	Reactive groups: 0

Topological Properties
Globularity: 0.164353	Sterimol/B1: 2.70368	Sterimol/B2: 3.53475	Sterimol/B3: 3.64398
Sterimol/B4: 4.69848	Sterimol/L: 10.9361

Surface and Volume Properties
Accessible surface: 371.931	Positive charged surface: 247.849	Negative charged surface: 124.082	Volume: 184
Hydrophobic surface: 298.222	Hydrophilic surface: 73.709

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.