MMsINC Database Search


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MMsINC code: MMs00699617

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(ccc(OCCC)c2)C(C)=C(CCC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5654 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -4.72815	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.0258131	Sterimol/B1: 2.4765	Sterimol/B2: 3.63516	Sterimol/B3: 3.83708
Sterimol/B4: 4.65185	Sterimol/L: 17.7418

Surface and Volume Properties
Accessible surface: 519.48	Positive charged surface: 341.72	Negative charged surface: 177.76	Volume: 265.625
Hydrophobic surface: 412.678	Hydrophilic surface: 106.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.