MMsINC Database Search


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MMsINC code: MMs03937028

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1C2C(CCc3c2c(C)c(OC)cc3C)C(C)C1=O

InChI:

InChI=1/C16H20O3/c1-8-7-13(18-4)10(3)14-11(8)5-6-12-9(2)16(17)19-15(12)14/h7,9,12,15H,5-6H2,1-4H3/t9-,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3986 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -3.45933	SlogP: 3.20391	Reactive groups: 0

Topological Properties
Globularity: 0.111334	Sterimol/B1: 2.053	Sterimol/B2: 3.82139	Sterimol/B3: 3.84704
Sterimol/B4: 7.68064	Sterimol/L: 13.4918

Surface and Volume Properties
Accessible surface: 470.983	Positive charged surface: 334.479	Negative charged surface: 136.504	Volume: 260.375
Hydrophobic surface: 397.879	Hydrophilic surface: 73.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.