MMsINC Database Search


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MMsINC code: MMs02635871

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

Oc1cc(ccc1O)C(CC)(C)C

InChI:

InChI=1/C11H16O2/c1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-7,12-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4013 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -3.19578	SlogP: 2.7854	Reactive groups: 0

Topological Properties
Globularity: 0.122226	Sterimol/B1: 3.41967	Sterimol/B2: 3.47952	Sterimol/B3: 3.76205
Sterimol/B4: 4.26	Sterimol/L: 11.6256

Surface and Volume Properties
Accessible surface: 390.907	Positive charged surface: 254.784	Negative charged surface: 136.123	Volume: 190.125
Hydrophobic surface: 239.026	Hydrophilic surface: 151.881

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.