MMsINC Database Search


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MMsINC code: MMs03207435

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1C2\C=C(\CCC(O)C(CCC2C(=C)C1=O)=C)/C

InChI:

InChI=1/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8-/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8872 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -1.86557	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.273568	Sterimol/B1: 2.21383	Sterimol/B2: 3.04357	Sterimol/B3: 3.97522
Sterimol/B4: 7.97867	Sterimol/L: 10.8223

Surface and Volume Properties
Accessible surface: 446.002	Positive charged surface: 272.176	Negative charged surface: 173.826	Volume: 252.875
Hydrophobic surface: 266.339	Hydrophilic surface: 179.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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.