MMsINC Database Search


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MMsINC code: MMs02219070

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

OC(C)(C)c1c2c(ccc1)c(ccc2)C(O)(C)C

InChI:

InChI=1/C16H20O2/c1-15(2,17)13-9-5-8-12-11(13)7-6-10-14(12)16(3,4)18/h5-10,17-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.631 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -4.11364	SlogP: 3.9176	Reactive groups: 0

Topological Properties
Globularity: 0.112352	Sterimol/B1: 2.37264	Sterimol/B2: 4.53746	Sterimol/B3: 4.87102
Sterimol/B4: 5.52235	Sterimol/L: 12.4579

Surface and Volume Properties
Accessible surface: 458.746	Positive charged surface: 286.218	Negative charged surface: 165.282	Volume: 249.5
Hydrophobic surface: 320.072	Hydrophilic surface: 138.674

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.