MMsINC Database Search


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MMsINC code: MMs02630797

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

OC1(\C=C\C(=C/C(OC)=O)\C)C(CC(=O)C=C1C)(C)C

InChI:

InChI=1/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4577 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -2.6284	SlogP: 2.3383	Reactive groups: 1

Topological Properties
Globularity: 0.104569	Sterimol/B1: 2.34267	Sterimol/B2: 3.53704	Sterimol/B3: 3.67055
Sterimol/B4: 7.36716	Sterimol/L: 16.5376

Surface and Volume Properties
Accessible surface: 513.376	Positive charged surface: 331.545	Negative charged surface: 181.831	Volume: 280.25
Hydrophobic surface: 380.713	Hydrophilic surface: 132.663

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.