MMsINC Database Search


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MMsINC code: MMs03232353

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

o1c2cc(C(C)(C)C)c(O)cc2c2c1cccc2

InChI:

InChI=1/C16H16O2/c1-16(2,3)12-9-15-11(8-13(12)17)10-6-4-5-7-14(10)18-15/h4-9,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7422 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -6.02107	SlogP: 4.5891	Reactive groups: 0

Topological Properties
Globularity: 0.0524683	Sterimol/B1: 2.28313	Sterimol/B2: 3.55064	Sterimol/B3: 3.69384
Sterimol/B4: 5.87164	Sterimol/L: 13.9971

Surface and Volume Properties
Accessible surface: 456.562	Positive charged surface: 267.635	Negative charged surface: 177.287	Volume: 243
Hydrophobic surface: 359.718	Hydrophilic surface: 96.844

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.