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MMsINC code: MMs03202485

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

OC1C(CC=C(C)C)C(=O)C(C(=O)CC(C)C)C1=O

InChI:

InChI=1/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,12,14,18H,6-7H2,1-4H3/t10-,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5058 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -2.94927	SlogP: 1.703	Reactive groups: 1

Topological Properties
Globularity: 0.0715072	Sterimol/B1: 3.13829	Sterimol/B2: 3.79669	Sterimol/B3: 3.82003
Sterimol/B4: 5.02838	Sterimol/L: 15.9594

Surface and Volume Properties
Accessible surface: 515.769	Positive charged surface: 331.961	Negative charged surface: 183.809	Volume: 268.25
Hydrophobic surface: 344.535	Hydrophilic surface: 171.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03202488
PUBCHEM-ZINC05114389