MMsINC Database Search


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MMsINC code: MMs02180544

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

O=C1C(=Cc2c(C=C1C(C)C)cccc2)C(C)C

InChI:

InChI=1/C17H20O/c1-11(2)15-9-13-7-5-6-8-14(13)10-16(12(3)4)17(15)18/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7958 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -4.91861	SlogP: 4.3481	Reactive groups: 1

Topological Properties
Globularity: 0.143929	Sterimol/B1: 2.37484	Sterimol/B2: 2.47088	Sterimol/B3: 4.8744
Sterimol/B4: 7.25552	Sterimol/L: 11.2453

Surface and Volume Properties
Accessible surface: 472.321	Positive charged surface: 301.44	Negative charged surface: 170.881	Volume: 260.875
Hydrophobic surface: 392.038	Hydrophilic surface: 80.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.