MMsINC Database Search


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MMsINC code: MMs03202501

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)=38.4445 kcal/mol

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

Topological Properties
Globularity: 0.0560786	Sterimol/B1: 2.52689	Sterimol/B2: 3.65242	Sterimol/B3: 4.24047
Sterimol/B4: 5.62146	Sterimol/L: 15.969

Surface and Volume Properties
Accessible surface: 520.93	Positive charged surface: 345.984	Negative charged surface: 174.946	Volume: 268.875
Hydrophobic surface: 353.789	Hydrophilic surface: 167.141

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

MMs03202503 PUBCHEM-ZINC05114396	MMs03202505 PUBCHEM-ZINC05114396	MMs03202502 PUBCHEM-ZINC05114396
MMs03202504 PUBCHEM-ZINC05114396