MMsINC Database Search


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MMsINC code: MMs03464281

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O(C)C1C2C(=C(CCC=C)C3(CC3)C(=C)C2O)C(=O)C1(C)C

InChI:

InChI=1/C19H26O3/c1-6-7-8-12-13-14(15(20)11(2)19(12)9-10-19)17(22-5)18(3,4)16(13)21/h6,14-15,17,20H,1-2,7-10H2,3-5H3/t14-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2868 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.55662	SlogP: 3.2002	Reactive groups: 1

Topological Properties
Globularity: 0.195126	Sterimol/B1: 2.55281	Sterimol/B2: 3.9523	Sterimol/B3: 4.60351
Sterimol/B4: 8.41824	Sterimol/L: 12.5856

Surface and Volume Properties
Accessible surface: 533.543	Positive charged surface: 339.224	Negative charged surface: 194.318	Volume: 317.625
Hydrophobic surface: 331.796	Hydrophilic surface: 201.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.