MMsINC Database Search


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MMsINC code: MMs02439484

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

O1C2C(CC=C(C(O)CC(O)C)C(C2)C)C(=C)C1=O

InChI:

InChI=1/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3/t8-,9-,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.853 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -1.67883	SlogP: 1.5723	Reactive groups: 0

Topological Properties
Globularity: 0.181	Sterimol/B1: 2.37968	Sterimol/B2: 2.47489	Sterimol/B3: 5.63678
Sterimol/B4: 6.28928	Sterimol/L: 14.405

Surface and Volume Properties
Accessible surface: 472.956	Positive charged surface: 298.429	Negative charged surface: 174.527	Volume: 263
Hydrophobic surface: 252.293	Hydrophilic surface: 220.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.