MMsINC Database Search


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MMsINC code: MMs02461461

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(CC(O)/C(=C/CCC3(OC23)C)/C)C(=C)C1=O

InChI:

InChI=1/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11-,12-,13+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.15 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.78307	SlogP: 1.7328	Reactive groups: 1

Topological Properties
Globularity: 0.234648	Sterimol/B1: 2.25724	Sterimol/B2: 3.45946	Sterimol/B3: 3.65809
Sterimol/B4: 8.68499	Sterimol/L: 11.2315

Surface and Volume Properties
Accessible surface: 459.605	Positive charged surface: 276.214	Negative charged surface: 183.39	Volume: 256.625
Hydrophobic surface: 304.53	Hydrophilic surface: 155.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.