MMsINC Database Search


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MMsINC code: MMs02821699

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1ccc(cc1)CC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4103 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.55773	SlogP: 2.98077	Reactive groups: 0

Topological Properties
Globularity: 0.137643	Sterimol/B1: 2.34432	Sterimol/B2: 2.37564	Sterimol/B3: 4.14211
Sterimol/B4: 4.87359	Sterimol/L: 11.8501

Surface and Volume Properties
Accessible surface: 377.181	Positive charged surface: 243.317	Negative charged surface: 133.864	Volume: 184.625
Hydrophobic surface: 272.905	Hydrophilic surface: 104.276

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.