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MMsINC code: MMs02432066

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O1CC(Cc2c1c(C)c(C)c(O)c2)COC(=O)C(C)=C

InChI:

InChI=1/C16H20O4/c1-9(2)16(18)20-8-12-5-13-6-14(17)10(3)11(4)15(13)19-7-12/h6,12,17H,1,5,7-8H2,2-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5787 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -2.5758	SlogP: 2.67941	Reactive groups: 0

Topological Properties
Globularity: 0.0301851	Sterimol/B1: 2.75402	Sterimol/B2: 3.42196	Sterimol/B3: 3.64588
Sterimol/B4: 5.11954	Sterimol/L: 16.9065

Surface and Volume Properties
Accessible surface: 534.732	Positive charged surface: 359.126	Negative charged surface: 175.605	Volume: 274.5
Hydrophobic surface: 415.075	Hydrophilic surface: 119.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.