MMsINC Database Search


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MMsINC code: MMs02232526

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

Oc1cc(CC=C(C)C)c(O)cc1CC=C(C)C

InChI:

InChI=1/C16H22O2/c1-11(2)5-7-13-9-16(18)14(10-15(13)17)8-6-12(3)4/h5-6,9-10,17-18H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3859 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -4.2989	SlogP: 4.11514	Reactive groups: 0

Topological Properties
Globularity: 0.131448	Sterimol/B1: 3.78049	Sterimol/B2: 3.83768	Sterimol/B3: 4.49407
Sterimol/B4: 4.79871	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 519.929	Positive charged surface: 349.142	Negative charged surface: 170.788	Volume: 269.875
Hydrophobic surface: 416.81	Hydrophilic surface: 103.119

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.