MMsINC Database Search


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MMsINC code: MMs02482769

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

o1c2c(C(OC(=O)C(C)=C)C3(C(CCCC3C)C2=O)C)c(c1)C

InChI:

InChI=1/C19H24O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h9,12-13,17H,1,6-8H2,2-5H3/t12-,13-,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.123 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -4.7782	SlogP: 4.48272	Reactive groups: 0

Topological Properties
Globularity: 0.268913	Sterimol/B1: 3.2664	Sterimol/B2: 3.78269	Sterimol/B3: 4.85781
Sterimol/B4: 7.62606	Sterimol/L: 12.2781

Surface and Volume Properties
Accessible surface: 508.194	Positive charged surface: 298.604	Negative charged surface: 209.591	Volume: 310.375
Hydrophobic surface: 383.797	Hydrophilic surface: 124.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.